# Electronic Supplementary Material (ESI) for Inorganic Chemistry Frontiers.
# This journal is © the Partner Organisations 2024

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
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data_th@c3(18)-c86
_database_code_depnum_ccdc_archive 'CCDC 2323261'
loop_
_audit_author_name
_audit_author_address
'Jiawei Qiu'
;soochow university
China
;
_audit_update_record             
;
2024-01-03 deposited with the CCDC.	2024-05-02 downloaded from the CCDC.
;
_audit_creation_date             2023-12-11
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_shelx_SHELXL_version_number     2018/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C36 H44 N4 Ni, 2(C43 Th0.5)'
_chemical_formula_sum            'C122 H44 N4 Ni Th'
_chemical_formula_weight         1856.36
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni -3.0029 0.5091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Th Th -4.1491 12.3296 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           12
_space_group_name_H-M_alt        'C 1 2/m 1'
_space_group_name_Hall           '-C 2y'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z'
'-x, -y, -z'
'x, -y, z'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z'

_cell_length_a                   25.3709(13)
_cell_length_b                   15.2000(8)
_cell_length_c                   19.9741(10)
_cell_angle_alpha                90
_cell_angle_beta                 96.512(2)
_cell_angle_gamma                90
_cell_volume                     7653.1(7)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    8038
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      72.884
_cell_measurement_theta_min      3.396
_shelx_estimated_absorpt_T_max   0.817
_shelx_estimated_absorpt_T_min   0.462
_exptl_absorpt_coefficient_mu    7.027
_exptl_absorpt_correction_T_max  0.810
_exptl_absorpt_correction_T_min  0.492
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.0739 before and 0.0614 after correction. The Ratio of minimum to maximum transmission is 0.7774. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear dark black'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    1.611
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             3688
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.03
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0730
_diffrn_reflns_av_unetI/netI     0.0553
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.963
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            47044
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.963
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         77.468
_diffrn_reflns_theta_min         2.226
_diffrn_ambient_temperature      100.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.963
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6248
_reflns_number_total             8141
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    ?
_refine_diff_density_max         0.766
_refine_diff_density_min         -0.807
_refine_diff_density_rms         0.085
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1008
_refine_ls_number_reflns         8141
_refine_ls_number_restraints     2004
_refine_ls_R_factor_all          0.0797
_refine_ls_R_factor_gt           0.0563
_refine_ls_restrained_S_all      1.110
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0654P)²+31.9660P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1314
_refine_ls_wR_factor_ref         0.1437
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C56-C57 = C71-C70 = C68-C67 = C29-C11
 1.4 with sigma of 0.01
 C79-C80 \\sim C80-C81 \\sim C81-C63 \\sim C63-C62 \\sim C62-C79
 with sigma of 0.02
 C79-C81 \\sim C79-C63 \\sim C80-C63 \\sim C80-C62 \\sim C81-C62
 with sigma of 0.02
 C77-C78 \\sim C78-C59 \\sim C59-C58 \\sim C58-C57 \\sim C57-C77
 with sigma of 0.02
 C77-C59 \\sim C77-C58 \\sim C78-C58 \\sim C78-C57 \\sim C59-C57
 with sigma of 0.02
 C60-C61 \\sim C61-C39 \\sim C39-C38 \\sim C38-C37 \\sim C37-C60
 with sigma of 0.02
 C60-C39 \\sim C60-C38 \\sim C61-C38 \\sim C61-C37 \\sim C39-C37
 with sigma of 0.02
 C20-C21 \\sim C21-C7 \\sim C7-C6 \\sim C6-C5 \\sim C5-C20
 with sigma of 0.02
 C20-C7 \\sim C20-C6 \\sim C21-C6 \\sim C21-C5 \\sim C7-C5
 with sigma of 0.02
 C16-C17 \\sim C17-C4 \\sim C4-C3 \\sim C3-C15 \\sim C15-C16
 with sigma of 0.02
 C16-C4 \\sim C16-C3 \\sim C17-C3 \\sim C17-C15 \\sim C4-C15
 with sigma of 0.02
 C2-C1 \\sim C1-C10 \\sim C10-C11 \\sim C11-C12 \\sim C12-C2
 with sigma of 0.02
 C2-C10 \\sim C2-C11 \\sim C1-C11 \\sim C1-C12 \\sim C10-C12
 with sigma of 0.02
 C30-C29 \\sim C29-C28 \\sim C28-C51 \\sim C51-C52 \\sim C52-C30
 with sigma of 0.02
 C30-C28 \\sim C30-C51 \\sim C29-C51 \\sim C29-C52 \\sim C28-C52
 with sigma of 0.02
 C73-C72 \\sim C72-C71 \\sim C71-C85 \\sim C85-C74 \\sim C74-C73
 with sigma of 0.02
 C73-C71 \\sim C73-C85 \\sim C72-C85 \\sim C72-C74 \\sim C71-C74
 with sigma of 0.02
 C70-C48 \\sim C48-C47 \\sim C47-C68 \\sim C68-C69 \\sim C69-C70
 with sigma of 0.02
 C70-C47 \\sim C70-C68 \\sim C48-C68 \\sim C48-C69 \\sim C47-C69
 with sigma of 0.02
 C67-C44 \\sim C44-C43 \\sim C43-C65 \\sim C65-C66 \\sim C66-C67
 with sigma of 0.02
 C67-C43 \\sim C67-C65 \\sim C44-C65 \\sim C44-C66 \\sim C43-C66
 with sigma of 0.02
 C46-C25 \\sim C25-C24 \\sim C24-C23 \\sim C23-C45 \\sim C45-C46
 with sigma of 0.02
 C46-C24 \\sim C46-C23 \\sim C25-C23 \\sim C25-C45 \\sim C24-C45
 with sigma of 0.02
 C55-C56 \\sim C56-C33 \\sim C33-C32 \\sim C32-C54 \\sim C54-C55
 with sigma of 0.02
 C55-C33 \\sim C55-C32 \\sim C56-C32 \\sim C56-C54 \\sim C33-C54
 with sigma of 0.02
 C59-C78 \\sim C78-C79 \\sim C79-C62 \\sim C62-C61 \\sim C61-C60 \\sim C60-C59
 with sigma of 0.02
 C59-C79 \\sim C59-C61 \\sim C78-C62 \\sim C78-C60 \\sim C62-C60 \\sim C79-C61
 with sigma of 0.02
 C1-C2 \\sim C2-C3 \\sim C3-C4 \\sim C4-C5 \\sim C5-C6 \\sim C6-C1
 with sigma of 0.02
 C1-C3 \\sim C1-C5 \\sim C2-C4 \\sim C2-C6 \\sim C4-C6 \\sim C3-C5
 with sigma of 0.02
 C68-C67 \\sim C67-C44 \\sim C44-C45 \\sim C45-C46 \\sim C46-C47 \\sim C47-C68
 with sigma of 0.02
 C68-C44 \\sim C68-C46 \\sim C67-C45 \\sim C67-C47 \\sim C45-C47 \\sim C44-C46
 with sigma of 0.02
 C11-C30 \\sim C11-C28 \\sim C29-C10 \\sim C29-C12
 with sigma of 0.02
 C57-C33 \\sim C57-C55 \\sim C56-C58 \\sim C56-C77
 with sigma of 0.02
 C71-C69 \\sim C71-C48 \\sim C70-C72 \\sim C70-C85
 with sigma of 0.02
 C36-C37 \\sim C36-C35 \\sim C36-C16
 with sigma of 0.02
 C37-C35 \\sim C35-C16 \\sim C16-C37
 with sigma of 0.02
 C35-C36 \\sim C35-C58 \\sim C35-C34
 with sigma of 0.02
 C36-C58 \\sim C58-C34 \\sim C34-C36
 with sigma of 0.02
 C76-C77 \\sim C76-C86 \\sim C76-C75
 with sigma of 0.02
 C77-C86 \\sim C86-C75 \\sim C75-C77
 with sigma of 0.02
 C86-C76 \\sim C86-C80 \\sim C86-C84
 with sigma of 0.02
 C76-C80 \\sim C80-C84 \\sim C84-C76
 with sigma of 0.02
 C64-C63 \\sim C64-C40 \\sim C64-C65
 with sigma of 0.02
 C63-C40 \\sim C40-C65 \\sim C65-C63
 with sigma of 0.02
 C40-C64 \\sim C40-C39 \\sim C40-C41
 with sigma of 0.02
 C64-C39 \\sim C39-C41 \\sim C41-C64
 with sigma of 0.02
 C38-C18 \\sim C18-C17 \\sim C18-C19
 with sigma of 0.02
 C38-C17 \\sim C17-C19 \\sim C19-C38
 with sigma of 0.02
 C14-C15 \\sim C14-C34 \\sim C14-C13
 with sigma of 0.02
 C34-C14 \\sim C34-C33 \\sim C34-C35
 with sigma of 0.02
 C14-C33 \\sim C33-C35 \\sim C35-C14
 with sigma of 0.02
 C75-C55 \\sim C75-C74 \\sim C75-C76
 with sigma of 0.02
 C55-C74 \\sim C74-C76 \\sim C76-C55
 with sigma of 0.02
 C85-C74 \\sim C85-C84 \\sim C85-C71
 with sigma of 0.02
 C74-C84 \\sim C84-C71 \\sim C71-C74
 with sigma of 0.02
 C84-C85 \\sim C84-C86 \\sim C84-C83
 with sigma of 0.02
 C85-C83 \\sim C83-C86 \\sim C86-C85
 with sigma of 0.02
 C83-C84 \\sim C83-C82 \\sim C83-C69
 with sigma of 0.02
 C84-C82 \\sim C82-C69 \\sim C69-C84
 with sigma of 0.02
 C82-C83 \\sim C82-C66 \\sim C82-C81
 with sigma of 0.02
 C83-C66 \\sim C66-C81 \\sim C81-C83
 with sigma of 0.02
 C42-C43 \\sim C42-C41 \\sim C42-C22
 with sigma of 0.02
 C43-C41 \\sim C41-C22 \\sim C22-C43
 with sigma of 0.02
 C41-C42 \\sim C41-C19 \\sim C41-C40
 with sigma of 0.02
 C42-C19 \\sim C19-C40 \\sim C40-C42
 with sigma of 0.02
 C19-C41 \\sim C19-C20 \\sim C19-C18
 with sigma of 0.02
 C41-C20 \\sim C20-C18 \\sim C18-C41
 with sigma of 0.02
 C13-C31 \\sim C13-C12 \\sim C13-C14
 with sigma of 0.02
 C12-C31 \\sim C31-C14 \\sim C14-C12
 with sigma of 0.02
 C31-C13 \\sim C31-C32 \\sim C31-C30
 with sigma of 0.02
 C13-C32 \\sim C32-C30 \\sim C30-C13
 with sigma of 0.02
 C53-C54 \\sim C53-C73 \\sim C53-C52
 with sigma of 0.02
 C54-C73 \\sim C73-C52 \\sim C52-C54
 with sigma of 0.02
 C22-C23 \\sim C22-C21 \\sim C22-C42
 with sigma of 0.02
 C23-C21 \\sim C21-C42 \\sim C42-C23
 with sigma of 0.02
 C50-C51 \\sim C50-C49 \\sim C50-C72
 with sigma of 0.02
 C51-C49 \\sim C49-C72 \\sim C72-C51
 with sigma of 0.02
 C49-C50 \\sim C49-C48 \\sim C49-C26
 with sigma of 0.02
 C50-C48 \\sim C48-C26 \\sim C26-C50
 with sigma of 0.02
 C8-C24 \\sim C8-C9 \\sim C8-C7
 with sigma of 0.02
 C24-C9 \\sim C9-C7 \\sim C7-C24
 with sigma of 0.02
 C9-C8 \\sim C9-C27 \\sim C9-C10
 with sigma of 0.02
 C8-C27 \\sim C27-C10 \\sim C10-C8
 with sigma of 0.02
 C27-C9 \\sim C27-C28 \\sim C27-C26
 with sigma of 0.02
 C9-C28 \\sim C28-C26 \\sim C26-C9
 with sigma of 0.02
 C26-C27 \\sim C26-C25 \\sim C26-C49
 with sigma of 0.02
 C49-C25 \\sim C25-C27 \\sim C27-C49
 with sigma of 0.02
3. Restrained planarity
 C62, C63, C79, C80, C81
 with sigma of 0.1
 C57, C58, C59, C77, C78
 with sigma of 0.1
 C37, C38, C39, C60, C61
 with sigma of 0.1
 C5, C6, C7, C20, C21
 with sigma of 0.1
 C3, C4, C15, C16, C17
 with sigma of 0.1
 C1, C2, C10, C11, C12
 with sigma of 0.1
 C28, C29, C30, C51, C52
 with sigma of 0.1
 C71, C72, C73, C74, C85
 with sigma of 0.1
 C47, C48, C68, C69, C70
 with sigma of 0.1
 C43, C44, C65, C66, C67
 with sigma of 0.1
 C23, C24, C25, C45, C46
 with sigma of 0.1
 C32, C33, C54, C55, C56
 with sigma of 0.1
4. Uiso/Uaniso restraints and constraints
Th1 \\sim Th2 \\sim Th3 \\sim Th4: within 2A with sigma of 0.01 and sigma for
terminal atoms of 0.02
C1 \\sim C2 \\sim C3 \\sim C4 \\sim C5 \\sim C6 \\sim C7 \\sim C8 \\sim C9
\\sim C10 \\sim C11 \\sim C12 \\sim C13 \\sim C14 \\sim C15 \\sim C16 \\sim C17
\\sim C18 \\sim C19 \\sim C20 \\sim C21 \\sim C22 \\sim C23 \\sim C24 \\sim C25
\\sim C26 \\sim C27 \\sim C28 \\sim C29 \\sim C30 \\sim C31 \\sim C32 \\sim C33
\\sim C34 \\sim C35 \\sim C36 \\sim C37 \\sim C38 \\sim C39 \\sim C40 \\sim C41
\\sim C42 \\sim C43 \\sim C44 \\sim C45 \\sim C46 \\sim C47 \\sim C48 \\sim C49
\\sim C50 \\sim C51 \\sim C52 \\sim C53 \\sim C54 \\sim C55 \\sim C56 \\sim C57
\\sim C58 \\sim C59 \\sim C60 \\sim C61 \\sim C62 \\sim C63 \\sim C64 \\sim C65
\\sim C66 \\sim C67 \\sim C68 \\sim C69 \\sim C70 \\sim C71 \\sim C72 \\sim C73
\\sim C74 \\sim C75 \\sim C76 \\sim C77 \\sim C78 \\sim C79 \\sim C80 \\sim C81
\\sim C82 \\sim C83 \\sim C84 \\sim C85 \\sim C86: within 2A with sigma of 0.01
and sigma for terminal atoms of 0.02
5. Others
 1*[Sof(Th2)]+1*[Sof(Th1)]+1*[Sof(Th3)]+1*[Sof(Th4)]=0.5 with esd of 0.0001
 Fixed Sof: C1(0.5) C2(0.5) C3(0.5) C4(0.5) C5(0.5) C6(0.5) C7(0.5) C8(0.5)
 C9(0.5) C10(0.5) C11(0.5) C12(0.5) C13(0.5) C14(0.5) C15(0.5) C16(0.5)
 C17(0.5) C18(0.5) C19(0.5) C20(0.5) C21(0.5) C22(0.5) C23(0.5) C24(0.5)
 C25(0.5) C26(0.5) C27(0.5) C28(0.5) C29(0.5) C30(0.5) C31(0.5) C32(0.5)
 C33(0.5) C34(0.5) C35(0.5) C36(0.5) C37(0.5) C38(0.5) C39(0.5) C40(0.5)
 C41(0.5) C42(0.5) C43(0.5) C44(0.5) C45(0.5) C46(0.5) C47(0.5) C48(0.5)
 C49(0.5) C50(0.5) C51(0.5) C52(0.5) C53(0.5) C54(0.5) C55(0.5) C56(0.5)
 C57(0.5) C58(0.5) C59(0.5) C60(0.5) C61(0.5) C62(0.5) C63(0.5) C64(0.5)
 C65(0.5) C66(0.5) C67(0.5) C68(0.5) C69(0.5) C70(0.5) C71(0.5) C72(0.5)
 C73(0.5) C74(0.5) C75(0.5) C76(0.5) C77(0.5) C78(0.5) C79(0.5) C80(0.5)
 C81(0.5) C82(0.5) C83(0.5) C84(0.5) C85(0.5) C86(0.5)
6.a Secondary CH2 refined with riding coordinates:
 C11P(H11A,H11B), C13P(H13A,H13B), C15P(H15A,H15B), C17P(H17A,H17B)
6.b Aromatic/amide H refined with riding coordinates:
 C3P(H3P), C8P(H8P)
6.c Idealised Me refined as rotating group:
 C12P(H12A,H12B,H12C), C14P(H14A,H14B,H14C), C16P(H16A,H16B,H16C), C18P(H18A,
 H18B,H18C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ni1 Ni 0.48270(3) 0.500000 0.58128(4) 0.0167(2) Uani 1 2 d S T P A 4
N1P N 0.54127(16) 0.500000 0.65402(19) 0.0191(8) Uani 1 2 d S T P A 4
N2P N 0.48171(11) 0.62919(19) 0.58266(14) 0.0193(6) Uani 1 1 d . . . A 4
N003 N 0.42248(16) 0.500000 0.51101(19) 0.0185(8) Uani 1 2 d S T P A 4
C1P C 0.60510(15) 0.5445(3) 0.74067(17) 0.0252(8) Uani 1 1 d . . . A 4
C2P C 0.56588(14) 0.5714(2) 0.68632(17) 0.0210(7) Uani 1 1 d . . . A 4
C3P C 0.55409(14) 0.6580(2) 0.67113(17) 0.0231(8) Uani 1 1 d . . . A 4
H3P H 0.574874 0.702000 0.695418 0.028 Uiso 1 1 calc R . . A 4
C4P C 0.51424(14) 0.6851(2) 0.62314(17) 0.0212(7) Uani 1 1 d . . . A 4
C5P C 0.50062(14) 0.7758(2) 0.61022(19) 0.0246(8) Uani 1 1 d . . . A 4
C6P C 0.45906(14) 0.7759(2) 0.56061(18) 0.0242(8) Uani 1 1 d . . . A 4
C7P C 0.44785(14) 0.6846(2) 0.54401(17) 0.0207(7) Uani 1 1 d . . . A 4
C8P C 0.40771(14) 0.6583(2) 0.49601(17) 0.0223(7) Uani 1 1 d . . . A 4
H8P H 0.387080 0.702459 0.471728 0.027 Uiso 1 1 calc R . . A 4
C9P C 0.39571(14) 0.5716(2) 0.48113(17) 0.0207(7) Uani 1 1 d . . . A 4
C10P C 0.35230(14) 0.5445(2) 0.43291(17) 0.0227(7) Uani 1 1 d . . . A 4
C11P C 0.63627(16) 0.6067(3) 0.78805(19) 0.0297(8) Uani 1 1 d . . . A 4
H11A H 0.650068 0.655120 0.761814 0.036 Uiso 1 1 calc R . . A 4
H11B H 0.667038 0.575163 0.811787 0.036 Uiso 1 1 calc R . . A 4
C12P C 0.60292(19) 0.6457(3) 0.8402(2) 0.0404(11) Uani 1 1 d . . . A 4
H12A H 0.573954 0.680845 0.817156 0.061 Uiso 1 1 calc GR . . A 4
H12B H 0.625363 0.683261 0.871539 0.061 Uiso 1 1 calc GR . . A 4
H12C H 0.588134 0.597986 0.865277 0.061 Uiso 1 1 calc GR . . A 4
C13P C 0.52712(17) 0.8529(3) 0.6474(2) 0.0343(9) Uani 1 1 d . . . A 4
H13A H 0.519602 0.906685 0.620080 0.041 Uiso 1 1 calc R . . A 4
H13B H 0.565985 0.843498 0.652628 0.041 Uiso 1 1 calc R . . A 4
C14P C 0.5091(2) 0.8675(3) 0.7171(2) 0.0475(12) Uani 1 1 d . . . A 4
H14A H 0.470886 0.879504 0.712286 0.071 Uiso 1 1 calc GR . . A 4
H14B H 0.528230 0.917730 0.738877 0.071 Uiso 1 1 calc GR . . A 4
H14C H 0.516564 0.814702 0.744643 0.071 Uiso 1 1 calc GR . . A 4
C15P C 0.42843(16) 0.8523(3) 0.5292(2) 0.0321(9) Uani 1 1 d . . . A 4
H15A H 0.421131 0.842120 0.480059 0.038 Uiso 1 1 calc R . . A 4
H15B H 0.450380 0.906041 0.536087 0.038 Uiso 1 1 calc R . . A 4
C16P C 0.37567(18) 0.8673(3) 0.5583(3) 0.0436(11) Uani 1 1 d . . . A 4
H16A H 0.357320 0.917840 0.535910 0.065 Uiso 1 1 calc GR . . A 4
H16B H 0.382638 0.878821 0.606764 0.065 Uiso 1 1 calc GR . . A 4
H16C H 0.353396 0.814735 0.550792 0.065 Uiso 1 1 calc GR . . A 4
C17P C 0.31310(14) 0.6062(3) 0.39534(18) 0.0277(8) Uani 1 1 d . . . A 4
H17A H 0.296623 0.576812 0.353939 0.033 Uiso 1 1 calc R . . A 4
H17B H 0.332137 0.658908 0.381583 0.033 Uiso 1 1 calc R . . A 4
C18P C 0.26943(17) 0.6351(3) 0.4377(2) 0.0386(10) Uani 1 1 d . . . A 4
H18A H 0.244711 0.674556 0.411047 0.058 Uiso 1 1 calc GR . . A 4
H18B H 0.285429 0.666037 0.478042 0.058 Uiso 1 1 calc GR . . A 4
H18C H 0.250228 0.583253 0.451127 0.058 Uiso 1 1 calc GR . . A 4
Th1 Th 0.37950(2) 0.60110(3) 0.82171(5) 0.0301(2) Uani 0.3611(16) 1 d . U . B
-1
Th2 Th 0.3730(2) 0.6059(4) 0.8570(6) 0.0637(19) Uani 0.0524(14) 1 d . U . B -1
Th3 Th 0.3384(5) 0.6441(7) 0.8269(7) 0.062(3) Uani 0.0197(7) 1 d . U . B -1
Th4 Th 0.34972(15) 0.6233(2) 0.78245(18) 0.0610(13) Uani 0.0667(9) 1 d . U . B
-1
C1 C 0.4548(4) 0.6665(7) 0.8891(5) 0.075(3) Uani 0.5 1 d D U . B -1
C2 C 0.4173(5) 0.7364(7) 0.8707(5) 0.076(3) Uani 0.5 1 d D U . B -1
C3 C 0.4017(4) 0.7542(8) 0.8020(5) 0.074(3) Uani 0.5 1 d D U . B -1
C4 C 0.4227(4) 0.7060(7) 0.7502(5) 0.073(3) Uani 0.5 1 d D U . B -1
C5 C 0.4574(5) 0.6348(6) 0.7680(5) 0.070(3) Uani 0.5 1 d D U . B -1
C6 C 0.4741(4) 0.6170(6) 0.8372(5) 0.073(3) Uani 0.5 1 d D U . B -1
C7 C 0.4771(3) 0.5245(6) 0.8443(4) 0.063(3) Uani 0.5 1 d D U . B -1
C8 C 0.4658(4) 0.4752(6) 0.9038(5) 0.065(3) Uani 0.5 1 d D U . B -1
C9 C 0.4399(4) 0.5231(5) 0.9528(4) 0.064(3) Uani 0.5 1 d D U . B -1
C10 C 0.4367(4) 0.6188(6) 0.9444(5) 0.067(3) Uani 0.5 1 d D U . B -1
C11 C 0.3916(4) 0.6647(6) 0.9629(5) 0.064(3) Uani 0.5 1 d D U . B -1
C12 C 0.3768(4) 0.7316(7) 0.9145(5) 0.063(3) Uani 0.5 1 d D U . B -1
C13 C 0.3192(4) 0.7449(7) 0.8956(5) 0.056(2) Uani 0.5 1 d D U . B -1
C14 C 0.3036(4) 0.7645(7) 0.8238(4) 0.058(3) Uani 0.5 1 d D U . B -1
C15 C 0.3467(5) 0.7682(9) 0.7832(6) 0.066(3) Uani 0.5 1 d D U . B -1
C16 C 0.3353(4) 0.7349(8) 0.7158(5) 0.065(3) Uani 0.5 1 d D U . B -1
C17 C 0.3813(5) 0.6891(8) 0.6989(6) 0.065(3) Uani 0.5 1 d D U . B -1
C18 C 0.3749(4) 0.6124(6) 0.6575(4) 0.056(2) Uani 0.5 1 d D U . B -1
C19 C 0.4085(4) 0.5351(6) 0.6796(6) 0.057(2) Uani 0.5 1 d D U . B -1
C20 C 0.4482(4) 0.5543(6) 0.7338(4) 0.060(2) Uani 0.5 1 d D U . B -1
C21 C 0.4649(3) 0.4860(6) 0.7809(5) 0.063(2) Uani 0.5 1 d D U . B -1
C22 C 0.4476(4) 0.3979(7) 0.7693(5) 0.056(2) Uani 0.5 1 d D U . B -1
C23 C 0.4505(4) 0.3427(6) 0.8288(4) 0.054(2) Uani 0.5 1 d D U . B -1
C24 C 0.4545(4) 0.3857(6) 0.8947(5) 0.057(2) Uani 0.5 1 d D U . B -1
C25 C 0.4206(4) 0.3391(7) 0.9337(5) 0.062(3) Uani 0.5 1 d D U . B -1
C26 C 0.3883(4) 0.3875(6) 0.9765(5) 0.061(2) Uani 0.5 1 d D U . B -1
C27 C 0.4004(4) 0.4799(6) 0.9889(4) 0.062(3) Uani 0.5 1 d D U . B -1
C28 C 0.3596(4) 0.5325(5) 1.0135(4) 0.061(2) Uani 0.5 1 d D U . B -1
C29 C 0.3549(4) 0.6232(7) 0.9972(5) 0.063(3) Uani 0.5 1 d D U . B -1
C30 C 0.3012(4) 0.6469(6) 0.9894(5) 0.060(2) Uani 0.5 1 d D U . B -1
C31 C 0.2830(4) 0.7043(7) 0.9364(5) 0.061(3) Uani 0.5 1 d D U . B -1
C32 C 0.2287(4) 0.6929(7) 0.9074(4) 0.058(2) Uani 0.5 1 d D U . B -1
C33 C 0.2130(3) 0.7161(5) 0.8400(4) 0.048(2) Uani 0.5 1 d D U . B -1
C34 C 0.2500(4) 0.7448(8) 0.7956(4) 0.052(2) Uani 0.5 1 d D U . B -1
C35 C 0.2398(5) 0.7208(13) 0.7242(6) 0.057(3) Uani 0.5 1 d D U . B -1
C36 C 0.2839(4) 0.7127(6) 0.6850(4) 0.060(2) Uani 0.5 1 d D U . B -1
C37 C 0.2809(5) 0.6502(6) 0.6304(5) 0.056(3) Uani 0.5 1 d D U . B -1
C38 C 0.3254(4) 0.5959(7) 0.6212(6) 0.058(3) Uani 0.5 1 d D U . B -1
C39 C 0.3075(3) 0.5113(7) 0.6040(3) 0.054(2) Uani 0.5 1 d D U . B -1
C40 C 0.3369(4) 0.4334(6) 0.6296(6) 0.054(3) Uani 0.5 1 d D U . B -1
C41 C 0.3874(4) 0.4486(6) 0.6688(6) 0.058(3) Uani 0.5 1 d D U . B -1
C42 C 0.4112(3) 0.3762(6) 0.7118(4) 0.056(2) Uani 0.5 1 d D U . B -1
C43 C 0.3818(4) 0.2948(8) 0.7114(6) 0.054(3) Uani 0.5 1 d D U . B -1
C44 C 0.3865(3) 0.2459(7) 0.7729(4) 0.049(2) Uani 0.5 1 d D U . B -1
C45 C 0.4197(4) 0.2687(6) 0.8316(4) 0.056(2) Uani 0.5 1 d D U . B -1
C46 C 0.4000(4) 0.2647(7) 0.8960(4) 0.057(3) Uani 0.5 1 d D U . B -1
C47 C 0.3500(4) 0.2335(7) 0.9015(4) 0.057(2) Uani 0.5 1 d D U . B -1
C48 C 0.3185(4) 0.2749(6) 0.9463(4) 0.063(2) Uani 0.5 1 d D U . B -1
C49 C 0.3354(4) 0.3532(6) 0.9847(6) 0.058(3) Uani 0.5 1 d D U . B -1
C50 C 0.2954(4) 0.4116(7) 1.0047(6) 0.064(3) Uani 0.5 1 d D U . B -1
C51 C 0.3080(3) 0.5018(8) 1.0202(3) 0.0615(19) Uani 0.5 1 d D U . B -1
C52 C 0.2710(4) 0.5709(7) 1.0043(6) 0.059(2) Uani 0.5 1 d D U . B -1
C53 C 0.2200(5) 0.5565(8) 0.9733(6) 0.066(3) Uani 0.5 1 d D U . B -1
C54 C 0.1977(4) 0.6202(7) 0.9260(5) 0.062(2) Uani 0.5 1 d D U . B -1
C55 C 0.1617(4) 0.5962(6) 0.8664(5) 0.059(2) Uani 0.5 1 d D U . B -1
C56 C 0.1692(4) 0.6591(7) 0.8157(4) 0.057(3) Uani 0.5 1 d D U . B -1
C57 C 0.1610(5) 0.6358(7) 0.7491(4) 0.056(3) Uani 0.5 1 d D U . B -1
C58 C 0.1921(4) 0.6709(6) 0.7020(4) 0.062(3) Uani 0.5 1 d D U . B -1
C59 C 0.1916(4) 0.6088(6) 0.6483(4) 0.063(2) Uani 0.5 1 d D U . B -1
C60 C 0.2353(4) 0.5992(6) 0.6135(6) 0.063(3) Uani 0.5 1 d D U . B -1
C61 C 0.2523(3) 0.5137(6) 0.5961(4) 0.057(2) Uani 0.5 1 d D U . B -1
C62 C 0.2219(4) 0.4412(6) 0.6112(5) 0.061(3) Uani 0.5 1 d D U . B -1
C63 C 0.2492(4) 0.3626(7) 0.6335(5) 0.055(2) Uani 0.5 1 d D U . B -1
C64 C 0.3058(4) 0.3547(7) 0.6395(6) 0.052(2) Uani 0.5 1 d D U . B -1
C65 C 0.3282(4) 0.2884(6) 0.6818(4) 0.053(2) Uani 0.5 1 d D U . B -1
C66 C 0.2981(3) 0.2410(6) 0.7251(4) 0.050(2) Uani 0.5 1 d D U . B -1
C67 C 0.3347(4) 0.2121(8) 0.7801(4) 0.055(3) Uani 0.5 1 d D U . B -1
C68 C 0.3165(4) 0.2077(7) 0.8428(4) 0.060(3) Uani 0.5 1 d D U . B -1
C69 C 0.2636(4) 0.2327(6) 0.8527(4) 0.057(2) Uani 0.5 1 d D U . B -1
C70 C 0.2652(4) 0.2672(6) 0.9181(5) 0.064(3) Uani 0.5 1 d D U . B -1
C71 C 0.2272(4) 0.3268(6) 0.9324(5) 0.066(3) Uani 0.5 1 d D U . B -1
C72 C 0.2405(4) 0.3955(6) 0.9802(4) 0.065(3) Uani 0.5 1 d D U . B -1
C73 C 0.2033(5) 0.4701(6) 0.9605(6) 0.066(3) Uani 0.5 1 d D U . B -1
C74 C 0.1698(4) 0.4412(6) 0.8987(4) 0.065(2) Uani 0.5 1 d D U . B -1
C75 C 0.1511(3) 0.5053(8) 0.8488(4) 0.069(2) Uani 0.5 1 d D U . B -1
C76 C 0.1450(4) 0.4780(6) 0.7804(4) 0.065(3) Uani 0.5 1 d D U . B -1
C77 C 0.1451(4) 0.5471(6) 0.7293(4) 0.062(2) Uani 0.5 1 d D U . B -1
C78 C 0.1625(4) 0.5340(6) 0.6664(6) 0.069(3) Uani 0.5 1 d D U . B -1
C79 C 0.1783(4) 0.4507(6) 0.6468(6) 0.066(3) Uani 0.5 1 d D U . B -1
C80 C 0.1779(4) 0.3820(7) 0.6943(4) 0.058(2) Uani 0.5 1 d D U . B -1
C81 C 0.2193(4) 0.3228(6) 0.6814(4) 0.052(2) Uani 0.5 1 d D U . B -1
C82 C 0.2438(5) 0.2650(13) 0.7314(6) 0.053(3) Uani 0.5 1 d D U . B -1
C83 C 0.2271(4) 0.2676(8) 0.7981(5) 0.061(3) Uani 0.5 1 d D U . B -1
C84 C 0.1884(4) 0.3330(7) 0.8141(4) 0.061(3) Uani 0.5 1 d D U . B -1
C85 C 0.1866(4) 0.3552(6) 0.8820(4) 0.064(2) Uani 0.5 1 d D U . B -1
C86 C 0.1640(5) 0.3900(7) 0.7621(5) 0.061(3) Uani 0.5 1 d D U . B -1


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ni1 N1P 1.957(4) . ?
Ni1 N2P 1.964(3) . ?
Ni1 N2P 1.964(3) 6_565 ?
Ni1 N003 1.954(4) . ?
N1P C2P 1.376(4) 6_565 ?
N1P C2P 1.376(4) . ?
N2P C4P 1.381(4) . ?
N2P C7P 1.376(4) . ?
N003 C9P 1.382(4) 6_565 ?
N003 C9P 1.382(4) . ?
C1P C1P 1.352(8) 6_565 ?
C1P C2P 1.446(5) . ?
C1P C11P 1.499(5) . ?
C2P C3P 1.376(5) . ?
C3P C4P 1.375(5) . ?
C4P C5P 1.437(5) . ?
C5P C6P 1.363(5) . ?
C5P C13P 1.505(5) . ?
C6P C7P 1.447(5) . ?
C6P C15P 1.495(5) . ?
C7P C8P 1.377(5) . ?
C8P C9P 1.377(5) . ?
C9P C10P 1.439(5) . ?
C10P C10P 1.352(8) 6_565 ?
C10P C17P 1.505(5) . ?
C11P C12P 1.534(6) . ?
C13P C14P 1.529(6) . ?
C15P C16P 1.536(6) . ?
C17P C18P 1.533(5) . ?
Th1 Th2 0.746(11) . ?
Th1 Th3 1.244(13) . ?
Th1 Th4 1.079(4) . ?
Th1 C1 2.422(11) . ?
Th1 C2 2.428(13) . ?
Th1 C3 2.437(13) . ?
Th1 C4 2.478(10) . ?
Th1 C5 2.408(12) . ?
Th1 C6 2.397(11) . ?
Th1 C10 2.717(10) . ?
Th1 C12 2.721(12) . ?
Th1 C20 2.707(10) . ?
Th2 Th3 1.160(12) . ?
Th2 Th4 1.561(10) . ?
Th2 C1 2.295(12) . ?
Th2 C2 2.282(13) . ?
Th2 C3 2.646(14) . ?
Th2 C6 2.645(14) . ?
Th2 C9 2.720(11) . ?
Th2 C10 2.250(12) . ?
Th2 C11 2.295(14) . ?
Th2 C12 2.225(15) . ?
Th2 C13 2.675(14) . ?
Th3 Th4 1.015(13) . ?
Th3 C2 2.518(17) . ?
Th3 C3 2.410(18) . ?
Th3 C12 2.321(17) . ?
Th3 C13 2.148(16) . ?
Th3 C14 2.031(16) . ?
Th3 C15 2.099(18) . ?
Th3 C16 2.607(16) . ?
Th3 C31 2.880(17) . ?
Th3 C34 2.729(17) . ?
Th4 C3 2.395(13) . ?
Th4 C4 2.387(11) . ?
Th4 C5 2.785(13) . ?
Th4 C14 2.624(12) . ?
Th4 C15 2.204(14) . ?
Th4 C16 2.162(11) . ?
Th4 C17 2.175(15) . ?
Th4 C18 2.652(9) . ?
Th4 C36 2.773(10) . ?
C1 C2 1.446(11) . ?
C1 C6 1.412(10) . ?
C1 C10 1.441(11) . ?
C2 C3 1.410(10) . ?
C2 C12 1.426(11) . ?
C3 C4 1.420(11) . ?
C3 C15 1.420(12) . ?
C4 C5 1.415(10) . ?
C4 C17 1.406(11) . ?
C5 C6 1.424(11) . ?
C5 C20 1.408(11) . ?
C6 C7 1.416(10) . ?
C7 C8 1.460(10) . ?
C7 C21 1.398(10) . ?
C8 C9 1.438(10) . ?
C8 C24 1.398(10) . ?
C9 C10 1.466(10) . ?
C9 C27 1.455(10) . ?
C10 C11 1.425(10) . ?
C11 C12 1.424(10) . ?
C11 C29 1.372(9) . ?
C12 C13 1.481(11) . ?
C13 C14 1.475(10) . ?
C13 C31 1.435(11) . ?
C14 C15 1.436(11) . ?
C14 C34 1.441(11) . ?
C15 C16 1.436(12) . ?
C16 C17 1.431(11) . ?
C16 C36 1.418(11) . ?
C17 C18 1.428(11) . ?
C18 C19 1.489(11) . ?
C18 C38 1.400(10) . ?
C19 C20 1.422(11) . ?
C19 C41 1.427(10) . ?
C20 C21 1.431(10) . ?
C21 C22 1.420(11) . ?
C22 C23 1.450(11) . ?
C22 C42 1.429(11) . ?
C23 C24 1.462(11) . ?
C23 C45 1.374(10) . ?
C24 C25 1.414(11) . ?
C25 C26 1.449(10) . ?
C25 C46 1.425(11) . ?
C26 C27 1.454(10) . ?
C26 C49 1.467(11) . ?
C27 C28 1.439(10) . ?
C28 C29 1.418(10) . ?
C28 C51 1.411(11) . ?
C29 C30 1.399(11) . ?
C30 C31 1.409(11) . ?
C30 C52 1.436(12) . ?
C31 C32 1.443(11) . ?
C32 C33 1.403(10) . ?
C32 C54 1.429(11) . ?
C33 C34 1.433(10) . ?
C33 C56 1.449(11) . ?
C34 C35 1.465(11) . ?
C35 C36 1.441(11) . ?
C35 C58 1.455(11) . ?
C36 C37 1.444(11) . ?
C37 C38 1.427(11) . ?
C37 C60 1.401(11) . ?
C38 C39 1.393(11) . ?
C39 C40 1.462(10) . ?
C39 C61 1.392(9) . ?
C40 C41 1.442(10) . ?
C40 C64 1.458(11) . ?
C41 C42 1.481(10) . ?
C42 C43 1.444(11) . ?
C43 C44 1.429(11) . ?
C43 C65 1.424(11) . ?
C44 C45 1.407(9) . ?
C44 C67 1.434(10) . ?
C45 C46 1.433(10) . ?
C46 C47 1.371(10) . ?
C47 C48 1.413(10) . ?
C47 C68 1.423(10) . ?
C48 C49 1.453(10) . ?
C48 C70 1.411(11) . ?
C49 C50 1.438(11) . ?
C50 C51 1.433(12) . ?
C50 C72 1.443(11) . ?
C51 C52 1.420(12) . ?
C52 C53 1.389(12) . ?
C53 C54 1.425(12) . ?
C53 C73 1.394(12) . ?
C54 C55 1.461(11) . ?
C55 C56 1.422(11) . ?
C55 C75 1.442(12) . ?
C56 C57 1.369(9) . ?
C57 C58 1.400(11) . ?
C57 C77 1.449(10) . ?
C58 C59 1.428(10) . ?
C59 C60 1.381(10) . ?
C59 C78 1.424(11) . ?
C60 C61 1.426(11) . ?
C61 C62 1.397(10) . ?
C62 C63 1.426(11) . ?
C62 C79 1.391(11) . ?
C63 C64 1.434(11) . ?
C63 C81 1.420(11) . ?
C64 C65 1.393(10) . ?
C65 C66 1.415(10) . ?
C66 C67 1.425(10) . ?
C66 C82 1.443(11) . ?
C67 C68 1.385(7) . ?
C68 C69 1.430(10) . ?
C69 C70 1.404(10) . ?
C69 C83 1.450(10) . ?
C70 C71 1.375(9) . ?
C71 C72 1.429(10) . ?
C71 C85 1.424(10) . ?
C72 C73 1.498(11) . ?
C73 C74 1.484(11) . ?
C74 C75 1.436(11) . ?
C74 C85 1.427(10) . ?
C75 C76 1.420(10) . ?
C76 C77 1.465(10) . ?
C76 C86 1.480(11) . ?
C77 C78 1.394(11) . ?
C78 C79 1.397(10) . ?
C79 C80 1.412(11) . ?
C80 C81 1.429(11) . ?
C80 C86 1.444(11) . ?
C81 C82 1.420(11) . ?
C82 C83 1.445(11) . ?
C83 C84 1.458(11) . ?
C84 C85 1.403(9) . ?
C84 C86 1.437(11) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1P Ni1 N2P 89.97(8) . . ?
N2P Ni1 N2P 177.70(17) 6_565 . ?
N003 Ni1 N1P 178.00(17) . . ?
N003 Ni1 N2P 89.99(8) . . ?
C2P N1P Ni1 127.88(19) . . ?
C2P N1P Ni1 127.88(19) 6_565 . ?
C4P N2P Ni1 128.0(2) . . ?
C7P N2P Ni1 127.8(2) . . ?
C7P N2P C4P 104.2(3) . . ?
C9P N003 Ni1 128.05(19) . . ?
C9P N003 Ni1 128.05(19) 6_565 . ?
C1P C1P C2P 106.5(2) 6_565 . ?
C1P C1P C11P 129.1(2) 6_565 . ?
C2P C1P C11P 124.3(3) . . ?
N1P C2P C1P 111.4(3) . . ?
C3P C2P N1P 125.1(3) . . ?
C3P C2P C1P 123.4(3) . . ?
C4P C3P C2P 124.4(3) . . ?
N2P C4P C5P 111.7(3) . . ?
C3P C4P N2P 124.5(3) . . ?
C3P C4P C5P 123.7(3) . . ?
C4P C5P C13P 125.0(3) . . ?
C6P C5P C4P 106.4(3) . . ?
C6P C5P C13P 128.6(3) . . ?
C5P C6P C7P 106.3(3) . . ?
C5P C6P C15P 129.0(4) . . ?
C7P C6P C15P 124.7(3) . . ?
N2P C7P C6P 111.4(3) . . ?
N2P C7P C8P 125.3(3) . . ?
C8P C7P C6P 123.3(3) . . ?
C7P C8P C9P 123.8(3) . . ?
N003 C9P C10P 111.4(3) . . ?
C8P C9P N003 125.1(3) . . ?
C8P C9P C10P 123.5(3) . . ?
C9P C10P C17P 124.6(3) . . ?
C10P C10P C9P 106.7(2) 6_565 . ?
C10P C10P C17P 128.6(2) 6_565 . ?
C1P C11P C12P 112.4(3) . . ?
C5P C13P C14P 113.5(4) . . ?
C6P C15P C16P 113.0(3) . . ?
C10P C17P C18P 112.4(3) . . ?
Th2 Th1 Th3 65.9(7) . . ?
Th2 Th1 Th4 116.4(5) . . ?
Th2 Th1 C1 71.4(4) . . ?
Th2 Th1 C2 69.9(4) . . ?
Th2 Th1 C3 98.0(5) . . ?
Th2 Th1 C4 129.9(5) . . ?
Th2 Th1 C5 133.0(4) . . ?
Th2 Th1 C6 101.2(4) . . ?
Th2 Th1 C10 44.8(4) . . ?
Th2 Th1 C12 42.2(4) . . ?
Th2 Th1 C20 150.2(5) . . ?
Th3 Th1 C1 110.7(6) . . ?
Th3 Th1 C2 79.5(6) . . ?
Th3 Th1 C3 73.9(6) . . ?
Th3 Th1 C4 98.0(6) . . ?
Th3 Th1 C5 131.5(6) . . ?
Th3 Th1 C6 140.5(6) . . ?
Th3 Th1 C10 103.8(6) . . ?
Th3 Th1 C12 58.2(6) . . ?
Th3 Th1 C20 143.1(6) . . ?
Th4 Th1 Th3 51.2(6) . . ?
Th4 Th1 C1 136.0(3) . . ?
Th4 Th1 C2 103.9(3) . . ?
Th4 Th1 C3 75.0(3) . . ?
Th4 Th1 C4 72.5(3) . . ?
Th4 Th1 C5 98.8(3) . . ?
Th4 Th1 C6 132.1(3) . . ?
Th4 Th1 C10 152.0(3) . . ?
Th4 Th1 C12 101.4(3) . . ?
Th4 Th1 C20 93.4(3) . . ?
C1 Th1 C2 34.7(3) . . ?
C1 Th1 C3 61.0(3) . . ?
C1 Th1 C4 71.5(3) . . ?
C1 Th1 C10 31.9(2) . . ?
C1 Th1 C12 53.3(3) . . ?
C1 Th1 C20 86.7(3) . . ?
C2 Th1 C3 33.7(2) . . ?
C2 Th1 C4 60.4(3) . . ?
C2 Th1 C10 53.6(3) . . ?
C2 Th1 C12 31.5(3) . . ?
C2 Th1 C20 103.3(3) . . ?
C3 Th1 C4 33.6(3) . . ?
C3 Th1 C10 86.6(3) . . ?
C3 Th1 C12 55.8(3) . . ?
C3 Th1 C20 88.2(3) . . ?
C4 Th1 C10 103.3(3) . . ?
C4 Th1 C12 88.3(3) . . ?
C4 Th1 C20 55.6(3) . . ?
C5 Th1 C1 61.6(3) . . ?
C5 Th1 C2 72.1(3) . . ?
C5 Th1 C3 60.6(3) . . ?
C5 Th1 C4 33.6(2) . . ?
C5 Th1 C10 90.0(3) . . ?
C5 Th1 C12 103.5(3) . . ?
C5 Th1 C20 31.3(2) . . ?
C6 Th1 C1 34.1(2) . . ?
C6 Th1 C2 61.2(3) . . ?
C6 Th1 C3 71.2(3) . . ?
C6 Th1 C4 60.5(3) . . ?
C6 Th1 C5 34.5(3) . . ?
C6 Th1 C10 56.6(3) . . ?
C6 Th1 C12 86.6(3) . . ?
C6 Th1 C20 53.2(3) . . ?
C10 Th1 C12 50.6(2) . . ?
C20 Th1 C10 107.1(3) . . ?
C20 Th1 C12 134.5(3) . . ?
Th1 Th2 Th3 78.2(9) . . ?
Th1 Th2 Th4 38.3(3) . . ?
Th1 Th2 C1 90.7(6) . . ?
Th1 Th2 C2 92.3(5) . . ?
Th1 Th2 C3 65.8(5) . . ?
Th1 Th2 C6 62.7(5) . . ?
Th1 Th2 C9 115.6(6) . . ?
Th1 Th2 C10 121.7(6) . . ?
Th1 Th2 C11 149.9(5) . . ?
Th1 Th2 C12 124.8(6) . . ?
Th1 Th2 C13 121.7(5) . . ?
Th3 Th2 Th4 40.5(7) . . ?
Th3 Th2 C1 123.4(7) . . ?
Th3 Th2 C2 87.7(7) . . ?
Th3 Th2 C3 65.6(7) . . ?
Th3 Th2 C6 125.4(9) . . ?
Th3 Th2 C9 166.1(11) . . ?
Th3 Th2 C10 142.4(9) . . ?
Th3 Th2 C11 110.3(9) . . ?
Th3 Th2 C12 79.8(8) . . ?
Th3 Th2 C13 51.2(8) . . ?
Th4 Th2 C1 115.5(5) . . ?
Th4 Th2 C2 95.5(4) . . ?
Th4 Th2 C3 63.4(3) . . ?
Th4 Th2 C6 96.6(5) . . ?
Th4 Th2 C9 152.6(6) . . ?
Th4 Th2 C10 152.4(5) . . ?
Th4 Th2 C11 146.0(5) . . ?
Th4 Th2 C12 109.7(4) . . ?
Th4 Th2 C13 89.5(3) . . ?
C1 Th2 C3 59.4(3) . . ?
C1 Th2 C6 32.2(3) . . ?
C1 Th2 C9 61.1(3) . . ?
C1 Th2 C11 60.1(3) . . ?
C1 Th2 C13 94.5(4) . . ?
C2 Th2 C1 36.8(3) . . ?
C2 Th2 C3 32.2(3) . . ?
C2 Th2 C6 59.3(3) . . ?
C2 Th2 C9 93.3(4) . . ?
C2 Th2 C11 60.3(3) . . ?
C2 Th2 C13 62.6(4) . . ?
C3 Th2 C9 120.5(3) . . ?
C3 Th2 C13 67.7(3) . . ?
C6 Th2 C3 64.3(4) . . ?
C6 Th2 C9 66.2(3) . . ?
C6 Th2 C13 121.9(3) . . ?
C10 Th2 C1 36.9(3) . . ?
C10 Th2 C2 62.0(3) . . ?
C10 Th2 C3 92.3(3) . . ?
C10 Th2 C6 59.1(3) . . ?
C10 Th2 C9 32.6(3) . . ?
C10 Th2 C11 36.5(3) . . ?
C10 Th2 C13 93.0(5) . . ?
C11 Th2 C3 90.8(3) . . ?
C11 Th2 C6 90.7(3) . . ?
C11 Th2 C9 59.0(4) . . ?
C11 Th2 C13 59.0(4) . . ?
C12 Th2 C1 61.8(3) . . ?
C12 Th2 C2 36.9(3) . . ?
C12 Th2 C3 59.0(3) . . ?
C12 Th2 C6 92.1(3) . . ?
C12 Th2 C9 92.7(4) . . ?
C12 Th2 C10 62.6(4) . . ?
C12 Th2 C11 36.7(3) . . ?
C12 Th2 C13 33.6(3) . . ?
C13 Th2 C9 117.5(5) . . ?
Th1 Th3 C2 71.4(6) . . ?
Th1 Th3 C3 76.3(6) . . ?
Th1 Th3 C12 94.6(7) . . ?
Th1 Th3 C13 133.0(8) . . ?
Th1 Th3 C14 146.8(9) . . ?
Th1 Th3 C15 108.2(8) . . ?
Th1 Th3 C16 98.7(7) . . ?
Th1 Th3 C31 135.8(8) . . ?
Th1 Th3 C34 161.7(9) . . ?
Th2 Th3 Th1 35.9(7) . . ?
Th2 Th3 C2 64.9(6) . . ?
Th2 Th3 C3 88.4(8) . . ?
Th2 Th3 C12 70.7(8) . . ?
Th2 Th3 C13 103.9(10) . . ?
Th2 Th3 C14 140.2(10) . . ?
Th2 Th3 C15 124.0(9) . . ?
Th2 Th3 C16 130.8(10) . . ?
Th2 Th3 C31 99.9(10) . . ?
Th2 Th3 C34 162.2(11) . . ?
Th4 Th3 Th1 56.0(7) . . ?
Th4 Th3 Th2 91.4(12) . . ?
Th4 Th3 C2 100.7(8) . . ?
Th4 Th3 C3 77.0(7) . . ?
Th4 Th3 C12 134.7(10) . . ?
Th4 Th3 C13 152.7(10) . . ?
Th4 Th3 C14 114.8(10) . . ?
Th4 Th3 C15 82.2(8) . . ?
Th4 Th3 C16 53.4(7) . . ?
Th4 Th3 C31 167.1(10) . . ?
Th4 Th3 C34 106.3(9) . . ?
C2 Th3 C16 87.0(5) . . ?
C2 Th3 C31 89.9(5) . . ?
C2 Th3 C34 111.6(5) . . ?
C3 Th3 C2 33.2(3) . . ?
C3 Th3 C16 54.1(4) . . ?
C3 Th3 C31 109.3(5) . . ?
C3 Th3 C34 96.5(5) . . ?
C12 Th3 C2 34.0(3) . . ?
C12 Th3 C3 61.7(4) . . ?
C12 Th3 C16 107.9(5) . . ?
C12 Th3 C31 56.3(4) . . ?
C12 Th3 C34 96.6(5) . . ?
C13 Th3 C2 67.1(5) . . ?
C13 Th3 C3 80.9(5) . . ?
C13 Th3 C12 38.5(4) . . ?
C13 Th3 C16 100.3(6) . . ?
C13 Th3 C31 28.7(3) . . ?
C13 Th3 C34 60.4(4) . . ?
C14 Th3 C2 80.5(5) . . ?
C14 Th3 C3 70.5(5) . . ?
C14 Th3 C12 69.6(5) . . ?
C14 Th3 C13 41.2(4) . . ?
C14 Th3 C15 40.7(4) . . ?
C14 Th3 C16 61.7(5) . . ?
C14 Th3 C31 59.3(4) . . ?
C14 Th3 C34 31.1(4) . . ?
C15 Th3 C2 62.0(5) . . ?
C15 Th3 C3 35.9(4) . . ?
C15 Th3 C12 75.3(5) . . ?
C15 Th3 C13 70.5(5) . . ?
C15 Th3 C16 33.4(4) . . ?
C15 Th3 C31 96.4(6) . . ?
C15 Th3 C34 61.3(5) . . ?
C16 Th3 C31 120.5(5) . . ?
C16 Th3 C34 64.1(4) . . ?
C34 Th3 C31 62.4(4) . . ?
Th1 Th4 Th2 25.3(3) . . ?
Th1 Th4 C3 79.2(3) . . ?
Th1 Th4 C4 82.0(3) . . ?
Th1 Th4 C5 58.7(3) . . ?
Th1 Th4 C14 109.1(3) . . ?
Th1 Th4 C15 109.2(4) . . ?
Th1 Th4 C16 138.4(3) . . ?
Th1 Th4 C17 114.4(4) . . ?
Th1 Th4 C18 116.2(3) . . ?
Th1 Th4 C36 168.3(3) . . ?
Th2 Th4 C3 81.0(3) . . ?
Th2 Th4 C4 97.2(4) . . ?
Th2 Th4 C5 80.8(4) . . ?
Th2 Th4 C14 88.4(4) . . ?
Th2 Th4 C15 99.9(4) . . ?
Th2 Th4 C16 137.7(4) . . ?
Th2 Th4 C17 132.7(4) . . ?
Th2 Th4 C18 141.5(4) . . ?
Th2 Th4 C36 152.2(4) . . ?
Th3 Th4 Th1 72.9(7) . . ?
Th3 Th4 Th2 48.0(8) . . ?
Th3 Th4 C3 78.6(7) . . ?
Th3 Th4 C4 112.1(7) . . ?
Th3 Th4 C5 116.7(8) . . ?
Th3 Th4 C14 44.6(7) . . ?
Th3 Th4 C15 70.6(7) . . ?
Th3 Th4 C16 104.4(8) . . ?
Th3 Th4 C17 133.9(8) . . ?
Th3 Th4 C18 165.0(8) . . ?
Th3 Th4 C36 104.7(8) . . ?
C3 Th4 C5 55.7(3) . . ?
C3 Th4 C14 61.7(3) . . ?
C3 Th4 C18 91.0(3) . . ?
C3 Th4 C36 89.1(3) . . ?
C4 Th4 C3 34.5(3) . . ?
C4 Th4 C5 30.5(2) . . ?
C4 Th4 C14 92.4(3) . . ?
C4 Th4 C18 60.1(3) . . ?
C4 Th4 C36 88.6(3) . . ?
C14 Th4 C5 117.3(3) . . ?
C14 Th4 C18 120.7(3) . . ?
C14 Th4 C36 64.2(3) . . ?
C15 Th4 C3 35.7(3) . . ?
C15 Th4 C4 60.2(3) . . ?
C15 Th4 C5 88.4(3) . . ?
C15 Th4 C14 33.2(3) . . ?
C15 Th4 C18 94.6(4) . . ?
C15 Th4 C36 59.7(4) . . ?
C16 Th4 C3 60.0(3) . . ?
C16 Th4 C4 60.2(3) . . ?
C16 Th4 C5 89.2(3) . . ?
C16 Th4 C14 60.1(4) . . ?
C16 Th4 C15 38.4(3) . . ?
C16 Th4 C17 38.5(3) . . ?
C16 Th4 C18 60.7(3) . . ?
C16 Th4 C36 30.3(3) . . ?
C17 Th4 C3 59.9(3) . . ?
C17 Th4 C4 35.5(3) . . ?
C17 Th4 C5 56.0(4) . . ?
C17 Th4 C14 94.6(4) . . ?
C17 Th4 C15 64.0(4) . . ?
C17 Th4 C18 32.6(3) . . ?
C17 Th4 C36 58.7(4) . . ?
C18 Th4 C5 64.0(3) . . ?
C18 Th4 C36 63.9(3) . . ?
C36 Th4 C5 114.6(3) . . ?
Th1 C1 Th3 22.1(2) . . ?
Th2 C1 Th1 17.9(3) . . ?
Th2 C1 Th3 18.3(3) . . ?
C2 C1 Th1 72.9(6) . . ?
C2 C1 Th2 71.1(6) . . ?
C2 C1 Th3 53.7(6) . . ?
C6 C1 Th1 72.0(6) . . ?
C6 C1 Th2 87.6(7) . . ?
C6 C1 Th3 92.3(7) . . ?
C6 C1 C2 118.5(8) . . ?
C6 C1 C10 117.6(9) . . ?
C10 C1 Th1 85.4(6) . . ?
C10 C1 Th2 69.8(6) . . ?
C10 C1 Th3 83.1(6) . . ?
C10 C1 C2 107.9(7) . . ?
Th1 C2 Th3 29.1(3) . . ?
Th1 C2 Th4 21.29(14) . . ?
Th2 C2 Th1 17.9(3) . . ?
Th2 C2 Th3 27.4(3) . . ?
Th2 C2 Th4 32.6(3) . . ?
Th3 C2 Th4 20.2(3) . . ?
C1 C2 Th1 72.4(6) . . ?
C1 C2 Th2 72.1(6) . . ?
C1 C2 Th3 98.8(7) . . ?
C1 C2 Th4 92.6(6) . . ?
C3 C2 Th1 73.5(7) . . ?
C3 C2 Th2 88.3(8) . . ?
C3 C2 Th3 69.2(8) . . ?
C3 C2 Th4 55.8(7) . . ?
C3 C2 C1 119.5(8) . . ?
C3 C2 C12 117.6(10) . . ?
C12 C2 Th1 85.6(7) . . ?
C12 C2 Th2 69.4(7) . . ?
C12 C2 Th3 65.4(7) . . ?
C12 C2 Th4 85.6(7) . . ?
C12 C2 C1 107.9(7) . . ?
Th1 C3 Th2 16.2(2) . . ?
Th3 C3 Th1 29.8(3) . . ?
Th3 C3 Th2 26.0(3) . . ?
Th4 C3 Th1 25.79(17) . . ?
Th4 C3 Th2 35.6(3) . . ?
Th4 C3 Th3 24.4(3) . . ?
C2 C3 Th1 72.8(7) . . ?
C2 C3 Th2 59.5(7) . . ?
C2 C3 Th3 77.7(8) . . ?
C2 C3 Th4 95.1(8) . . ?
C2 C3 C4 121.6(8) . . ?
C2 C3 C15 116.5(10) . . ?
C4 C3 Th1 74.8(6) . . ?
C4 C3 Th2 90.4(7) . . ?
C4 C3 Th3 96.1(7) . . ?
C4 C3 Th4 72.4(6) . . ?
C4 C3 C15 108.8(7) . . ?
C15 C3 Th1 87.0(7) . . ?
C15 C3 Th2 85.9(7) . . ?
C15 C3 Th3 60.0(7) . . ?
C15 C3 Th4 64.8(6) . . ?
Th1 C4 Th2 10.95(16) . . ?
Th1 C4 Th3 24.9(3) . . ?
Th3 C4 Th2 22.5(3) . . ?
Th4 C4 Th1 25.54(15) . . ?
Th4 C4 Th2 30.94(18) . . ?
Th4 C4 Th3 18.8(2) . . ?
C3 C4 Th1 71.6(6) . . ?
C3 C4 Th2 61.5(6) . . ?
C3 C4 Th3 55.0(6) . . ?
C3 C4 Th4 73.1(6) . . ?
C5 C4 Th1 70.5(6) . . ?
C5 C4 Th2 74.6(6) . . ?
C5 C4 Th3 95.3(7) . . ?
C5 C4 Th4 90.5(7) . . ?
C5 C4 C3 119.0(7) . . ?
C17 C4 Th1 87.7(7) . . ?
C17 C4 Th2 94.9(7) . . ?
C17 C4 Th3 78.0(7) . . ?
C17 C4 Th4 64.0(7) . . ?
C17 C4 C3 108.3(7) . . ?
C17 C4 C5 115.8(10) . . ?
Th1 C5 Th2 10.60(14) . . ?
Th1 C5 Th4 22.52(13) . . ?
Th4 C5 Th2 31.28(19) . . ?
C4 C5 Th1 75.9(6) . . ?
C4 C5 Th2 78.1(6) . . ?
C4 C5 Th4 59.0(6) . . ?
C4 C5 C6 119.8(8) . . ?
C6 C5 Th1 72.3(6) . . ?
C6 C5 Th2 63.0(6) . . ?
C6 C5 Th4 94.3(6) . . ?
C20 C5 Th1 86.2(7) . . ?
C20 C5 Th2 94.1(7) . . ?
C20 C5 Th4 83.4(7) . . ?
C20 C5 C4 118.6(10) . . ?
C20 C5 C6 108.7(7) . . ?
Th1 C6 Th2 16.1(2) . . ?
C1 C6 Th1 74.0(6) . . ?
C1 C6 Th2 60.1(6) . . ?
C1 C6 C5 121.5(8) . . ?
C1 C6 C7 118.3(9) . . ?
C5 C6 Th1 73.2(6) . . ?
C5 C6 Th2 88.3(6) . . ?
C7 C6 Th1 87.4(6) . . ?
C7 C6 Th2 87.9(6) . . ?
C7 C6 C5 107.0(6) . . ?
Th1 C7 Th2 14.38(19) . . ?
C6 C7 Th1 61.4(5) . . ?
C6 C7 Th2 63.5(6) . . ?
C6 C7 C8 125.3(8) . . ?
C8 C7 Th1 95.5(5) . . ?
C8 C7 Th2 83.5(5) . . ?
C21 C7 Th1 85.7(5) . . ?
C21 C7 Th2 98.3(5) . . ?
C21 C7 C6 108.7(6) . . ?
C21 C7 C8 118.7(8) . . ?
C9 C8 C7 116.2(7) . . ?
C24 C8 C7 116.7(8) . . ?
C24 C8 C9 118.5(8) . . ?
Th2 C9 Th1 12.5(2) . . ?
C8 C9 Th1 80.8(5) . . ?
C8 C9 Th2 93.0(6) . . ?
C8 C9 C10 116.7(7) . . ?
C8 C9 C27 120.2(7) . . ?
C10 C9 Th1 60.7(5) . . ?
C10 C9 Th2 55.8(5) . . ?
C27 C9 Th1 106.7(6) . . ?
C27 C9 Th2 98.5(6) . . ?
C27 C9 C10 118.1(7) . . ?
Th2 C10 Th1 13.5(3) . . ?
C1 C10 Th1 62.7(5) . . ?
C1 C10 Th2 73.2(6) . . ?
C1 C10 C9 124.6(9) . . ?
C9 C10 Th1 91.2(6) . . ?
C9 C10 Th2 91.6(6) . . ?
C11 C10 Th1 85.3(5) . . ?
C11 C10 Th2 73.5(6) . . ?
C11 C10 C1 106.7(6) . . ?
C11 C10 C9 119.5(8) . . ?
Th2 C11 Th1 7.3(2) . . ?
Th2 C11 Th3 22.0(3) . . ?
Th3 C11 Th1 24.4(3) . . ?
C10 C11 Th1 66.0(5) . . ?
C10 C11 Th2 70.0(6) . . ?
C10 C11 Th3 90.4(6) . . ?
C12 C11 Th1 66.2(6) . . ?
C12 C11 Th2 69.0(6) . . ?
C12 C11 Th3 52.0(6) . . ?
C12 C11 C10 109.4(6) . . ?
C29 C11 Th1 108.8(7) . . ?
C29 C11 Th2 101.6(7) . . ?
C29 C11 Th3 98.5(7) . . ?
C29 C11 C10 121.0(8) . . ?
C29 C11 C12 121.8(8) . . ?
Th1 C12 Th4 19.83(11) . . ?
Th2 C12 Th1 13.0(3) . . ?
Th2 C12 Th3 29.5(3) . . ?
Th2 C12 Th4 28.1(3) . . ?
Th3 C12 Th1 27.1(3) . . ?
Th3 C12 Th4 13.4(3) . . ?
C2 C12 Th1 62.9(6) . . ?
C2 C12 Th2 73.7(7) . . ?
C2 C12 Th3 80.6(8) . . ?
C2 C12 Th4 67.3(7) . . ?
C2 C12 C13 126.7(9) . . ?
C11 C12 Th1 85.2(6) . . ?
C11 C12 Th2 74.3(6) . . ?
C11 C12 Th3 99.1(7) . . ?
C11 C12 Th4 102.3(7) . . ?
C11 C12 C2 107.4(7) . . ?
C11 C12 C13 116.5(8) . . ?
C13 C12 Th1 91.5(6) . . ?
C13 C12 Th2 90.1(7) . . ?
C13 C12 Th3 64.5(6) . . ?
C13 C12 Th4 74.9(6) . . ?
Th2 C13 Th4 30.4(2) . . ?
Th3 C13 Th2 24.9(4) . . ?
Th3 C13 Th4 8.7(3) . . ?
C12 C13 Th2 56.3(6) . . ?
C12 C13 Th3 77.1(7) . . ?
C12 C13 Th4 77.4(6) . . ?
C14 C13 Th2 88.2(6) . . ?
C14 C13 Th3 65.1(7) . . ?
C14 C13 Th4 58.1(5) . . ?
C14 C13 C12 115.0(8) . . ?
C31 C13 Th2 101.8(7) . . ?
C31 C13 Th3 105.2(8) . . ?
C31 C13 Th4 112.9(7) . . ?
C31 C13 C12 118.3(7) . . ?
C31 C13 C14 121.4(8) . . ?
Th3 C14 Th2 14.3(4) . . ?
Th3 C14 Th4 20.6(4) . . ?
Th4 C14 Th2 31.2(3) . . ?
C13 C14 Th2 62.5(6) . . ?
C13 C14 Th3 73.7(7) . . ?
C13 C14 Th4 93.4(6) . . ?
C15 C14 Th2 72.0(7) . . ?
C15 C14 Th3 72.2(8) . . ?
C15 C14 Th4 57.2(6) . . ?
C15 C14 C13 114.8(9) . . ?
C15 C14 C34 122.2(9) . . ?
C34 C14 Th2 114.9(8) . . ?
C34 C14 Th3 102.3(8) . . ?
C34 C14 Th4 98.1(7) . . ?
C34 C14 C13 118.4(8) . . ?
Th1 C15 Th2 14.8(2) . . ?
Th3 C15 Th1 25.4(4) . . ?
Th3 C15 Th2 19.3(4) . . ?
Th3 C15 Th4 27.1(4) . . ?
Th4 C15 Th1 21.71(17) . . ?
Th4 C15 Th2 31.9(3) . . ?
C3 C15 Th1 62.0(6) . . ?
C3 C15 Th2 65.0(7) . . ?
C3 C15 Th3 84.1(8) . . ?
C3 C15 Th4 79.5(7) . . ?
C3 C15 C14 129.4(10) . . ?
C3 C15 C16 106.4(7) . . ?
C14 C15 Th1 91.8(7) . . ?
C14 C15 Th2 80.0(7) . . ?
C14 C15 Th3 67.1(7) . . ?
C14 C15 Th4 89.7(8) . . ?
C16 C15 Th1 87.7(7) . . ?
C16 C15 Th2 100.7(8) . . ?
C16 C15 Th3 93.1(8) . . ?
C16 C15 Th4 69.2(6) . . ?
C16 C15 C14 115.5(10) . . ?
Th3 C16 Th1 23.8(3) . . ?
Th4 C16 Th1 13.57(13) . . ?
Th4 C16 Th3 22.1(3) . . ?
C15 C16 Th1 64.3(6) . . ?
C15 C16 Th3 53.5(7) . . ?
C15 C16 Th4 72.4(7) . . ?
C17 C16 Th1 66.1(6) . . ?
C17 C16 Th3 89.8(8) . . ?
C17 C16 Th4 71.2(7) . . ?
C17 C16 C15 108.1(7) . . ?
C36 C16 Th1 112.9(7) . . ?
C36 C16 Th3 100.4(7) . . ?
C36 C16 Th4 99.4(7) . . ?
C36 C16 C15 124.6(9) . . ?
C36 C16 C17 121.1(9) . . ?
Th1 C17 Th3 24.7(3) . . ?
Th4 C17 Th1 20.55(16) . . ?
Th4 C17 Th3 14.3(2) . . ?
C4 C17 Th1 62.2(6) . . ?
C4 C17 Th3 74.4(7) . . ?
C4 C17 Th4 80.5(7) . . ?
C4 C17 C16 107.5(7) . . ?
C4 C17 C18 126.7(9) . . ?
C16 C17 Th1 86.0(7) . . ?
C16 C17 Th3 61.4(7) . . ?
C16 C17 Th4 70.2(7) . . ?
C18 C17 Th1 96.1(7) . . ?
C18 C17 Th3 106.4(8) . . ?
C18 C17 Th4 92.4(8) . . ?
C18 C17 C16 119.5(10) . . ?
C17 C18 Th4 55.0(7) . . ?
C17 C18 C19 116.7(8) . . ?
C19 C18 Th4 87.7(6) . . ?
C38 C18 Th4 101.5(7) . . ?
C38 C18 C17 118.8(9) . . ?
C38 C18 C19 117.5(8) . . ?
C18 C19 Th4 62.4(5) . . ?
C20 C19 Th4 75.6(6) . . ?
C20 C19 C18 113.4(7) . . ?
C20 C19 C41 121.7(9) . . ?
C41 C19 Th4 108.0(10) . . ?
C41 C19 C18 119.3(7) . . ?
Th1 C20 Th4 21.24(11) . . ?
C5 C20 Th1 62.6(6) . . ?
C5 C20 Th4 68.5(6) . . ?
C5 C20 C19 127.7(9) . . ?
C5 C20 C21 106.9(6) . . ?
C19 C20 Th1 95.4(7) . . ?
C19 C20 Th4 76.8(6) . . ?
C19 C20 C21 118.8(8) . . ?
C21 C20 Th1 85.9(5) . . ?
C21 C20 Th4 103.7(6) . . ?
C7 C21 Th1 66.3(5) . . ?
C7 C21 C20 108.1(7) . . ?
C7 C21 C22 125.1(8) . . ?
C20 C21 Th1 65.4(5) . . ?
C22 C21 Th1 112.3(6) . . ?
C22 C21 C20 121.0(8) . . ?
C21 C22 C23 115.2(8) . . ?
C21 C22 C42 120.5(8) . . ?
C42 C22 C23 119.6(8) . . ?
C22 C23 C24 118.1(8) . . ?
C45 C23 C22 122.0(8) . . ?
C45 C23 C24 108.2(6) . . ?
C8 C24 C23 123.0(8) . . ?
C8 C24 C25 123.0(8) . . ?
C25 C24 C23 106.7(6) . . ?
C24 C25 C26 119.4(8) . . ?
C24 C25 C46 108.4(6) . . ?
C46 C25 C26 121.2(9) . . ?
C25 C26 C27 117.9(8) . . ?
C25 C26 C49 118.1(8) . . ?
C27 C26 C49 120.2(7) . . ?
C26 C27 C9 119.7(7) . . ?
C28 C27 C9 118.8(7) . . ?
C28 C27 C26 116.6(7) . . ?
C29 C28 C27 120.5(7) . . ?
C51 C28 C27 124.1(8) . . ?
C51 C28 C29 106.8(6) . . ?
C11 C29 Th2 50.8(5) . . ?
C11 C29 C28 121.2(8) . . ?
C11 C29 C30 122.2(8) . . ?
C28 C29 Th2 96.6(6) . . ?
C30 C29 Th2 100.0(6) . . ?
C30 C29 C28 109.4(6) . . ?
C29 C30 C31 118.5(8) . . ?
C29 C30 C52 107.8(6) . . ?
C31 C30 C52 121.1(9) . . ?
C13 C31 Th3 46.0(6) . . ?
C13 C31 C32 117.9(8) . . ?
C30 C31 Th3 103.1(7) . . ?
C30 C31 C13 121.0(8) . . ?
C30 C31 C32 116.4(8) . . ?
C32 C31 Th3 100.6(7) . . ?
C33 C32 C31 120.6(8) . . ?
C33 C32 C54 109.9(6) . . ?
C54 C32 C31 121.1(8) . . ?
C32 C33 C34 122.4(8) . . ?
C32 C33 C56 107.1(6) . . ?
C34 C33 C56 120.4(7) . . ?
C14 C34 Th3 46.6(6) . . ?
C14 C34 C35 119.1(8) . . ?
C33 C34 Th3 105.5(7) . . ?
C33 C34 C14 118.4(8) . . ?
C33 C34 C35 118.1(8) . . ?
C35 C34 Th3 97.7(10) . . ?
C36 C35 C34 119.1(9) . . ?
C36 C35 C58 117.4(9) . . ?
C58 C35 C34 118.4(8) . . ?
C16 C36 Th4 50.3(5) . . ?
C16 C36 C35 118.5(8) . . ?
C16 C36 C37 116.8(8) . . ?
C35 C36 Th4 95.9(9) . . ?
C35 C36 C37 119.3(9) . . ?
C37 C36 Th4 100.6(6) . . ?
C38 C37 C36 120.2(9) . . ?
C60 C37 C36 121.1(9) . . ?
C60 C37 C38 107.1(6) . . ?
C18 C38 C37 120.4(9) . . ?
C39 C38 C18 122.8(8) . . ?
C39 C38 C37 109.0(7) . . ?
C38 C39 C40 121.5(8) . . ?
C61 C39 C38 107.4(7) . . ?
C61 C39 C40 121.8(8) . . ?
C41 C40 C39 116.5(8) . . ?
C41 C40 C64 121.3(7) . . ?
C64 C40 C39 116.7(8) . . ?
C19 C41 C40 121.7(7) . . ?
C19 C41 C42 118.4(7) . . ?
C40 C41 C42 118.2(7) . . ?
C22 C42 C41 118.6(7) . . ?
C22 C42 C43 119.3(7) . . ?
C43 C42 C41 117.2(7) . . ?
C44 C43 C42 116.6(9) . . ?
C65 C43 C42 121.9(9) . . ?
C65 C43 C44 107.7(7) . . ?
C43 C44 C67 106.5(6) . . ?
C45 C44 C43 124.9(9) . . ?
C45 C44 C67 118.2(7) . . ?
C23 C45 C44 117.3(9) . . ?
C23 C45 C46 109.2(6) . . ?
C44 C45 C46 120.1(7) . . ?
C25 C46 C45 107.2(6) . . ?
C47 C46 C25 121.2(9) . . ?
C47 C46 C45 120.5(7) . . ?
C46 C47 C48 119.4(9) . . ?
C46 C47 C68 120.0(7) . . ?
C48 C47 C68 108.6(6) . . ?
C47 C48 C49 123.1(8) . . ?
C70 C48 C47 107.1(6) . . ?
C70 C48 C49 119.4(8) . . ?
C48 C49 C26 116.8(7) . . ?
C50 C49 C26 119.7(8) . . ?
C50 C49 C48 118.5(8) . . ?
C49 C50 C72 119.0(8) . . ?
C51 C50 C49 120.3(8) . . ?
C51 C50 C72 114.7(8) . . ?
C28 C51 C50 118.9(8) . . ?
C28 C51 C52 109.3(7) . . ?
C52 C51 C50 122.3(8) . . ?
C51 C52 C30 106.7(7) . . ?
C53 C52 C30 121.8(9) . . ?
C53 C52 C51 122.8(9) . . ?
C52 C53 C54 117.9(10) . . ?
C52 C53 C73 118.6(10) . . ?
C73 C53 C54 115.5(9) . . ?
C32 C54 C55 107.0(6) . . ?
C53 C54 C32 120.7(9) . . ?
C53 C54 C55 122.3(9) . . ?
C56 C55 C54 106.9(6) . . ?
C56 C55 C75 120.5(8) . . ?
C75 C55 C54 121.3(8) . . ?
C55 C56 C33 108.8(6) . . ?
C57 C56 C33 120.5(8) . . ?
C57 C56 C55 120.0(8) . . ?
C56 C57 C58 121.2(9) . . ?
C56 C57 C77 120.9(8) . . ?
C58 C57 C77 109.3(6) . . ?
C57 C58 C35 120.5(8) . . ?
C57 C58 C59 107.2(7) . . ?
C59 C58 C35 120.7(9) . . ?
C60 C59 C58 120.6(9) . . ?
C60 C59 C78 120.7(7) . . ?
C78 C59 C58 107.3(6) . . ?
C37 C60 C61 107.3(6) . . ?
C59 C60 C37 120.6(10) . . ?
C59 C60 C61 120.1(7) . . ?
C39 C61 C60 109.0(7) . . ?
C39 C61 C62 121.9(9) . . ?
C62 C61 C60 118.5(7) . . ?
C61 C62 C63 117.9(9) . . ?
C79 C62 C61 121.3(7) . . ?
C79 C62 C63 108.2(7) . . ?
C62 C63 C64 122.8(9) . . ?
C81 C63 C62 106.9(6) . . ?
C81 C63 C64 121.0(8) . . ?
C63 C64 C40 118.2(8) . . ?
C65 C64 C40 119.1(8) . . ?
C65 C64 C63 116.5(9) . . ?
C64 C65 C43 120.4(8) . . ?
C64 C65 C66 121.9(8) . . ?
C66 C65 C43 109.7(6) . . ?
C65 C66 C67 106.2(6) . . ?
C65 C66 C82 120.7(9) . . ?
C67 C66 C82 123.8(8) . . ?
C66 C67 C44 109.7(6) . . ?
C68 C67 C44 120.8(7) . . ?
C68 C67 C66 117.2(9) . . ?
C47 C68 C69 107.1(6) . . ?
C67 C68 C47 120.3(7) . . ?
C67 C68 C69 121.7(9) . . ?
C68 C69 C83 121.6(8) . . ?
C70 C69 C68 107.4(6) . . ?
C70 C69 C83 120.7(8) . . ?
C69 C70 C48 109.1(6) . . ?
C71 C70 C48 121.6(8) . . ?
C71 C70 C69 119.6(8) . . ?
C70 C71 C72 120.2(8) . . ?
C70 C71 C85 121.3(8) . . ?
C85 C71 C72 110.4(6) . . ?
C50 C72 C73 121.0(9) . . ?
C71 C72 C50 119.7(8) . . ?
C71 C72 C73 106.5(6) . . ?
C53 C73 C72 119.7(10) . . ?
C53 C73 C74 124.3(9) . . ?
C74 C73 C72 106.2(6) . . ?
C75 C74 C73 119.4(8) . . ?
C85 C74 C73 107.9(6) . . ?
C85 C74 C75 122.9(8) . . ?
C74 C75 C55 116.3(8) . . ?
C76 C75 C55 120.8(8) . . ?
C76 C75 C74 117.4(9) . . ?
C75 C76 C77 116.8(8) . . ?
C75 C76 C86 119.9(8) . . ?
C77 C76 C86 116.8(7) . . ?
C57 C77 C76 120.0(7) . . ?
C78 C77 C57 105.8(6) . . ?
C78 C77 C76 123.4(8) . . ?
C77 C78 C59 109.9(6) . . ?
C77 C78 C79 120.8(10) . . ?
C79 C78 C59 118.7(7) . . ?
C62 C79 C78 120.4(8) . . ?
C62 C79 C80 109.5(7) . . ?
C78 C79 C80 117.3(10) . . ?
C79 C80 C81 106.4(6) . . ?
C79 C80 C86 126.1(9) . . ?
C81 C80 C86 119.1(8) . . ?
C63 C81 C80 108.3(6) . . ?
C82 C81 C63 120.8(9) . . ?
C82 C81 C80 122.3(8) . . ?
C66 C82 C83 118.0(9) . . ?
C81 C82 C66 116.2(9) . . ?
C81 C82 C83 118.7(9) . . ?
C69 C83 C84 118.3(8) . . ?
C82 C83 C69 117.0(8) . . ?
C82 C83 C84 119.8(8) . . ?
C85 C84 C83 118.2(8) . . ?
C85 C84 C86 119.7(8) . . ?
C86 C84 C83 119.9(7) . . ?
C71 C85 C74 108.9(6) . . ?
C84 C85 C71 120.8(7) . . ?
C84 C85 C74 119.3(8) . . ?
C80 C86 C76 115.4(8) . . ?
C84 C86 C76 119.5(8) . . ?
C84 C86 C80 119.7(8) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_th@c2(14)-c86
_database_code_depnum_ccdc_archive 'CCDC 2323262'
loop_
_audit_author_name
_audit_author_address
'Jiawei Qiu'
;soochow university
China
;
_audit_update_record             
;
2024-01-03 deposited with the CCDC.	2024-05-02 downloaded from the CCDC.
;
_audit_creation_date             2023-12-05
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_shelx_SHELXL_version_number     2018/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'C86, Th1, C36 H44 N4 Ni, 1.65(C6 H6), 0.35(C S2)'
_chemical_formula_sum            'C132.27 H53.92 N4 Ni S0.69 Th'
_chemical_formula_weight         2011.87
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni -3.0029 0.5091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Th Th -4.1491 12.3296 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   19.9526(11)
_cell_length_b                   15.0974(7)
_cell_length_c                   25.5792(12)
_cell_angle_alpha                90
_cell_angle_beta                 93.998(3)
_cell_angle_gamma                90
_cell_volume                     7686.5(7)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9133
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      74.596
_cell_measurement_theta_min      3.401
_shelx_estimated_absorpt_T_max   0.812
_shelx_estimated_absorpt_T_min   0.478
_exptl_absorpt_coefficient_mu    7.224
_exptl_absorpt_correction_T_max  0.805
_exptl_absorpt_correction_T_min  0.624
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.0705 before and 0.0590 after correction. The Ratio of minimum to maximum transmission is 0.6598. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear dark black'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    1.739
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             4018
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.03
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0625
_diffrn_reflns_av_unetI/netI     0.0423
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            85171
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         72.119
_diffrn_reflns_theta_min         3.401
_diffrn_ambient_temperature      100.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                12033
_reflns_number_total             15054
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    ?
_refine_diff_density_max         1.162
_refine_diff_density_min         -1.047
_refine_diff_density_rms         0.129
_refine_ls_extinction_coef       0.000102(18)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/1 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.083
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2134
_refine_ls_number_reflns         15054
_refine_ls_number_restraints     3626
_refine_ls_R_factor_all          0.0787
_refine_ls_R_factor_gt           0.0625
_refine_ls_restrained_S_all      1.151
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0834P)²+27.3251P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1585
_refine_ls_wR_factor_ref         0.1703
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C77A-C86A = C43A-C44A = C58A-C57A = C40A-C39A
 1.4 with sigma of 0.01
 C77B-C86B = C43B-C44B = C58B-C57B = C40B-C39B
 1.4 with sigma of 0.01
 C1S-C2S \\sim C2S-C3S \\sim C3S-C4S \\sim C4S-C5S \\sim C5S-C6S \\sim C6S-C1S
 with sigma of 0.02
 C1S-C3S \\sim C1S-C5S \\sim C2S-C4S \\sim C2S-C6S \\sim C4S-C6S \\sim C3S-C5S
 with sigma of 0.02
 C7S-C8S \\sim C8S-C9S \\sim C9S-C10S \\sim C10S-C11S \\sim C11S-C12S \\sim
C12S-C7S
 with sigma of 0.02
 C7S-C9S \\sim C7S-C11S \\sim C8S-C10S \\sim C8S-C12S \\sim C10S-C12S \\sim
C9S-C11S
 with sigma of 0.02
 C17A-C4A \\sim C4A-C3A \\sim C3A-C15A \\sim C15A-C16A \\sim C16A-C17A
 with sigma of 0.02
 C17A-C3A \\sim C17A-C15A \\sim C4A-C15A \\sim C4A-C16A \\sim C3A-C16A
 with sigma of 0.02
 C5A-C20A \\sim C20A-C21A \\sim C21A-C7A \\sim C7A-C6A \\sim C6A-C5A
 with sigma of 0.02
 C5A-C21A \\sim C5A-C7A \\sim C20A-C7A \\sim C20A-C6A \\sim C21A-C6A
 with sigma of 0.02
 C1A-C10A \\sim C10A-C11A \\sim C11A-C12A \\sim C12A-C2A \\sim C2A-C1A
 with sigma of 0.02
 C1A-C11A \\sim C1A-C12A \\sim C10A-C12A \\sim C10A-C2A \\sim C11A-C2A
 with sigma of 0.02
 C50A-C51A \\sim C51A-C28A \\sim C28A-C27A \\sim C27A-C26A \\sim C26A-C50A
 with sigma of 0.02
 C50A-C28A \\sim C50A-C27A \\sim C51A-C27A \\sim C51A-C26A \\sim C28A-C26A
 with sigma of 0.02
 C49A-C72A \\sim C72A-C71A \\sim C71A-C70A \\sim C70A-C48A \\sim C48A-C49A
 with sigma of 0.02
 C49A-C71A \\sim C49A-C70A \\sim C72A-C70A \\sim C72A-C48A \\sim C71A-C48A
 with sigma of 0.02
 C53A-C52A \\sim C52A-C73A \\sim C73A-C74A \\sim C74A-C54A \\sim C54A-C53A
 with sigma of 0.02
 C53A-C73A \\sim C53A-C74A \\sim C52A-C74A \\sim C52A-C54A \\sim C73A-C54A
 with sigma of 0.02
 C78A-C57A \\sim C57A-C56A \\sim C56A-C76A \\sim C76A-C77A \\sim C77A-C78A
 with sigma of 0.02
 C78A-C56A \\sim C78A-C76A \\sim C57A-C76A \\sim C57A-C77A \\sim C56A-C77A
 with sigma of 0.02
 C81A-C86A \\sim C86A-C84A \\sim C84A-C83A \\sim C83A-C82A \\sim C82A-C81A
 with sigma of 0.02
 C81A-C84A \\sim C81A-C83A \\sim C86A-C83A \\sim C86A-C82A \\sim C84A-C82A
 with sigma of 0.02
 C44A-C67A \\sim C67A-C68A \\sim C68A-C46A \\sim C46A-C45A \\sim C45A-C44A
 with sigma of 0.02
 C44A-C68A \\sim C44A-C46A \\sim C67A-C46A \\sim C67A-C45A \\sim C68A-C45A
 with sigma of 0.02
 C58A-C59A \\sim C59A-C35A \\sim C35A-C34A \\sim C34A-C33A \\sim C33A-C58A
 with sigma of 0.02
 C58A-C35A \\sim C58A-C34A \\sim C59A-C34A \\sim C59A-C33A \\sim C35A-C33A
 with sigma of 0.02
 C42A-C41A \\sim C41A-C40A \\sim C40A-C65A \\sim C65A-C43A \\sim C43A-C42A
 with sigma of 0.02
 C42A-C40A \\sim C42A-C65A \\sim C41A-C65A \\sim C41A-C43A \\sim C40A-C43A
 with sigma of 0.02
 C62A-C39A \\sim C39A-C38A \\sim C38A-C37A \\sim C37A-C61A \\sim C61A-C62A
 with sigma of 0.02
 C62A-C38A \\sim C62A-C37A \\sim C39A-C37A \\sim C39A-C61A \\sim C38A-C61A
 with sigma of 0.02
 C3A-C4A \\sim C4A-C5A \\sim C5A-C6A \\sim C6A-C1A \\sim C1A-C2A \\sim C2A-C3A
 with sigma of 0.02
 C3A-C5A \\sim C3A-C1A \\sim C4A-C6A \\sim C4A-C2A \\sim C6A-C2A \\sim C5A-C1A
 with sigma of 0.02
 C73A-C52A \\sim C52A-C51A \\sim C51A-C50A \\sim C50A-C49A \\sim C49A-C72A
\\sim C72A-C73A
 with sigma of 0.02
 C73A-C51A \\sim C73A-C49A \\sim C52A-C50A \\sim C52A-C72A \\sim C50A-C72A
\\sim C51A-C49A
 with sigma of 0.02
 C86A-C76A \\sim C86A-C78A \\sim C77A-C84A \\sim C77A-C81A
 with sigma of 0.02
 C43A-C45A \\sim C43A-C67A \\sim C44A-C42A \\sim C44A-C65A
 with sigma of 0.02
 C57A-C59A \\sim C57A-C33A \\sim C58A-C56A \\sim C58A-C78A
 with sigma of 0.02
 C40A-C62A \\sim C40A-C38A \\sim C39A-C65A \\sim C39A-C41A
 with sigma of 0.02
 C25A-C26A \\sim C25A-C47A \\sim C25A-C24A
 with sigma of 0.02
 C47A-C25A \\sim C47A-C48A \\sim C47A-C46A
 with sigma of 0.02
 C25A-C48A \\sim C48A-C46A \\sim C46A-C25A
 with sigma of 0.02
 C26A-C47A \\sim C47A-C24A \\sim C24A-C26A
 with sigma of 0.02
 C85A-C71A \\sim C85A-C75A \\sim C85A-C84A
 with sigma of 0.02
 C71A-C75A \\sim C75A-C84A \\sim C84A-C71A
 with sigma of 0.02
 C75A-C85A \\sim C75A-C74A \\sim C75A-C76A
 with sigma of 0.02
 C85A-C74A \\sim C74A-C76A \\sim C76A-C85A
 with sigma of 0.02
 C30A-C53A \\sim C30A-C29A \\sim C30A-C31A
 with sigma of 0.02
 C53A-C29A \\sim C29A-C31A \\sim C31A-C53A
 with sigma of 0.02
 C29A-C30A \\sim C29A-C28A \\sim C29A-C11A
 with sigma of 0.02
 C30A-C28A \\sim C28A-C11A \\sim C11A-C30A
 with sigma of 0.02
 C9A-C27A \\sim C9A-C8A \\sim C9A-C10A
 with sigma of 0.02
 C27A-C8A \\sim C8A-C10A \\sim C10A-C27A
 with sigma of 0.02
 C8A-C9A \\sim C8A-C24A \\sim C8A-C7A
 with sigma of 0.02
 C9A-C24A \\sim C24A-C7A \\sim C7A-C9A
 with sigma of 0.02
 C24A-C8A \\sim C24A-C23A \\sim C24A-C25A
 with sigma of 0.02
 C8A-C23A \\sim C23A-C25A \\sim C25A-C8A
 with sigma of 0.02
 C23A-C24A \\sim C23A-C45A \\sim C23A-C22A
 with sigma of 0.02
 C24A-C45A \\sim C45A-C22A \\sim C22A-C24A
 with sigma of 0.02
 C69A-C68A \\sim C69A-C83A \\sim C69A-C70A
 with sigma of 0.02
 C68A-C83A \\sim C83A-C70A \\sim C70A-C68A
 with sigma of 0.02
 C55A-C56A \\sim C55A-C32A \\sim C55A-C54A
 with sigma of 0.02
 C56A-C32A \\sim C32A-C54A \\sim C54A-C56A
 with sigma of 0.02
 C32A-C55A \\sim C32A-C31A \\sim C32A-C33A
 with sigma of 0.02
 C55A-C31A \\sim C31A-C33A \\sim C33A-C55A
 with sigma of 0.02
 C31A-C32A \\sim C31A-C13A \\sim C31A-C30A
 with sigma of 0.02
 C32A-C13A \\sim C13A-C30A \\sim C30A-C32A
 with sigma of 0.02
 C13A-C31A \\sim C13A-C12A \\sim C13A-C14A
 with sigma of 0.02
 C31A-C12A \\sim C12A-C14A \\sim C14A-C31A
 with sigma of 0.02
 C22A-C21A \\sim C22A-C42A \\sim C22A-C23A
 with sigma of 0.02
 C21A-C42A \\sim C42A-C23A \\sim C23A-C21A
 with sigma of 0.02
 C66A-C67A \\sim C66A-C82A \\sim C66A-C64A
 with sigma of 0.02
 C67A-C82A \\sim C82A-C64A \\sim C64A-C67A
 with sigma of 0.02
 C79A-C80A \\sim C79A-C78A \\sim C79A-C60A
 with sigma of 0.02
 C80A-C78A \\sim C78A-C60A \\sim C60A-C80A
 with sigma of 0.02
 C14A-C34A \\sim C14A-C15A \\sim C14A-C13A
 with sigma of 0.02
 C34A-C15A \\sim C15A-C13A \\sim C13A-C34A
 with sigma of 0.02
 C19A-C18A \\sim C19A-C41A \\sim C19A-C18A
 with sigma of 0.02
 C20A-C18A \\sim C18A-C41A \\sim C41A-C20A
 with sigma of 0.02
 C64A-C65A \\sim C64A-C63A \\sim C64A-C66A
 with sigma of 0.02
 C65A-C63A \\sim C63A-C66A \\sim C66A-C65A
 with sigma of 0.02
 C63A-C64A \\sim C63A-C62A \\sim C63A-C80A
 with sigma of 0.02
 C64A-C62A \\sim C62A-C80A \\sim C80A-C64A
 with sigma of 0.02
 C60A-C61A \\sim C60A-C59A \\sim C60A-C79A
 with sigma of 0.02
 C79A-C61A \\sim C61A-C59A \\sim C59A-C79A
 with sigma of 0.02
 C36A-C35A \\sim C36A-C16A \\sim C36A-C37A
 with sigma of 0.02
 C35A-C16A \\sim C16A-C37A \\sim C37A-C35A
 with sigma of 0.02
 C18A-C19A \\sim C18A-C17A \\sim C18A-C38A
 with sigma of 0.02
 C17A-C38A \\sim C38A-C19A \\sim C19A-C17A
 with sigma of 0.02
 C17B-C4B \\sim C4B-C3B \\sim C3B-C15B \\sim C15B-C16B \\sim C16B-C17B
 with sigma of 0.02
 C17B-C3B \\sim C17B-C15B \\sim C4B-C15B \\sim C4B-C16B \\sim C3B-C16B
 with sigma of 0.02
 C5B-C20B \\sim C20B-C21B \\sim C21B-C7B \\sim C7B-C6B \\sim C6B-C5B
 with sigma of 0.02
 C5B-C21B \\sim C5B-C7B \\sim C20B-C7B \\sim C20B-C6B \\sim C21B-C6B
 with sigma of 0.02
 C1B-C10B \\sim C10B-C11B \\sim C11B-C12B \\sim C12B-C2B \\sim C2B-C1B
 with sigma of 0.02
 C1B-C11B \\sim C1B-C12B \\sim C10B-C12B \\sim C10B-C2B \\sim C11B-C2B
 with sigma of 0.02
 C50B-C51B \\sim C51B-C28B \\sim C28B-C27B \\sim C27B-C26B \\sim C26B-C50B
 with sigma of 0.02
 C50B-C28B \\sim C50B-C27B \\sim C51B-C27B \\sim C51B-C26B \\sim C28B-C26B
 with sigma of 0.02
 C49B-C72B \\sim C72B-C71B \\sim C71B-C70B \\sim C70B-C48B \\sim C48B-C49B
 with sigma of 0.02
 C49B-C71B \\sim C49B-C70B \\sim C72B-C70B \\sim C72B-C48B \\sim C71B-C48B
 with sigma of 0.02
 C53B-C52B \\sim C52B-C73B \\sim C73B-C74B \\sim C74B-C54B \\sim C54B-C53B
 with sigma of 0.02
 C53B-C73B \\sim C53B-C74B \\sim C52B-C74B \\sim C52B-C54B \\sim C73B-C54B
 with sigma of 0.02
 C78B-C57B \\sim C57B-C56B \\sim C56B-C76B \\sim C76B-C77B \\sim C77B-C78B
 with sigma of 0.02
 C78B-C56B \\sim C78B-C76B \\sim C57B-C76B \\sim C57B-C77B \\sim C56B-C77B
 with sigma of 0.02
 C81B-C86B \\sim C86B-C84B \\sim C84B-C83B \\sim C83B-C82B \\sim C82B-C81B
 with sigma of 0.02
 C81B-C84B \\sim C81B-C83B \\sim C86B-C83B \\sim C86B-C82B \\sim C84B-C82B
 with sigma of 0.02
 C44B-C67B \\sim C67B-C68B \\sim C68B-C46B \\sim C46B-C45B \\sim C45B-C44B
 with sigma of 0.02
 C44B-C68B \\sim C44B-C46B \\sim C67B-C46B \\sim C67B-C45B \\sim C68B-C45B
 with sigma of 0.02
 C58B-C59B \\sim C59B-C35B \\sim C35B-C34B \\sim C34B-C33B \\sim C33B-C58B
 with sigma of 0.02
 C58B-C35B \\sim C58B-C34B \\sim C59B-C34B \\sim C59B-C33B \\sim C35B-C33B
 with sigma of 0.02
 C42B-C41B \\sim C41B-C40B \\sim C40B-C65B \\sim C65B-C43B \\sim C43B-C42B
 with sigma of 0.02
 C42B-C40B \\sim C42B-C65B \\sim C41B-C65B \\sim C41B-C43B \\sim C40B-C43B
 with sigma of 0.02
 C62B-C39B \\sim C39B-C38B \\sim C38B-C37B \\sim C37B-C61B \\sim C61B-C62B
 with sigma of 0.02
 C62B-C38B \\sim C62B-C37B \\sim C39B-C37B \\sim C39B-C61B \\sim C38B-C61B
 with sigma of 0.02
 C3B-C4B \\sim C4B-C5B \\sim C5B-C6B \\sim C6B-C1B \\sim C1B-C2B \\sim C2B-C3B
 with sigma of 0.02
 C3B-C5B \\sim C3B-C1B \\sim C4B-C6B \\sim C4B-C2B \\sim C6B-C2B \\sim C5B-C1B
 with sigma of 0.02
 C73B-C52B \\sim C52B-C51B \\sim C51B-C50B \\sim C50B-C49B \\sim C49B-C72B
\\sim C72B-C73B
 with sigma of 0.02
 C73B-C51B \\sim C73B-C49B \\sim C52B-C50B \\sim C52B-C72B \\sim C50B-C72B
\\sim C51B-C49B
 with sigma of 0.02
 C86B-C76B \\sim C86B-C78B \\sim C77B-C84B \\sim C77B-C81B
 with sigma of 0.02
 C43B-C45B \\sim C43B-C67B \\sim C44B-C42B \\sim C44B-C65B
 with sigma of 0.02
 C57B-C59B \\sim C57B-C33B \\sim C58B-C56B \\sim C58B-C78B
 with sigma of 0.02
 C40B-C62B \\sim C40B-C38B \\sim C39B-C65B \\sim C39B-C41B
 with sigma of 0.02
 C25B-C26B \\sim C25B-C47B \\sim C25B-C24B
 with sigma of 0.02
 C47B-C25B \\sim C47B-C48B \\sim C47B-C46B
 with sigma of 0.02
 C25B-C48B \\sim C48B-C46B \\sim C46B-C25B
 with sigma of 0.02
 C26B-C47B \\sim C47B-C24B \\sim C24B-C26B
 with sigma of 0.02
 C85B-C71B \\sim C85B-C75B \\sim C85B-C84B
 with sigma of 0.02
 C71B-C75B \\sim C75B-C84B \\sim C84B-C71B
 with sigma of 0.02
 C75B-C85B \\sim C75B-C74B \\sim C75B-C76B
 with sigma of 0.02
 C85B-C74B \\sim C74B-C76B \\sim C76B-C85B
 with sigma of 0.02
 C30B-C53B \\sim C30B-C29B \\sim C30B-C31B
 with sigma of 0.02
 C53B-C29B \\sim C29B-C31B \\sim C31B-C53B
 with sigma of 0.02
 C29B-C30B \\sim C29B-C28B \\sim C29B-C11B
 with sigma of 0.02
 C30B-C28B \\sim C28B-C11B \\sim C11B-C30B
 with sigma of 0.02
 C9B-C27B \\sim C9B-C8B \\sim C9B-C10B
 with sigma of 0.02
 C27B-C8B \\sim C8B-C10B \\sim C10B-C27B
 with sigma of 0.02
 C8B-C9B \\sim C8B-C24B \\sim C8B-C7B
 with sigma of 0.02
 C9B-C24B \\sim C24B-C7B \\sim C7B-C9B
 with sigma of 0.02
 C24B-C8B \\sim C24B-C23B \\sim C24B-C25B
 with sigma of 0.02
 C8B-C23B \\sim C23B-C25B \\sim C25B-C8B
 with sigma of 0.02
 C23B-C24B \\sim C23B-C45B \\sim C23B-C22B
 with sigma of 0.02
 C24B-C45B \\sim C45B-C22B \\sim C22B-C24B
 with sigma of 0.02
 C69B-C68B \\sim C69B-C83B \\sim C69B-C70B
 with sigma of 0.02
 C68B-C83B \\sim C83B-C70B \\sim C70B-C68B
 with sigma of 0.02
 C55B-C56B \\sim C55B-C32B \\sim C55B-C54B
 with sigma of 0.02
 C56B-C32B \\sim C32B-C54B \\sim C54B-C56B
 with sigma of 0.02
 C32B-C55B \\sim C32B-C31B \\sim C32B-C33B
 with sigma of 0.02
 C55B-C31B \\sim C31B-C33B \\sim C33B-C55B
 with sigma of 0.02
 C31B-C32B \\sim C31B-C13B \\sim C31B-C30B
 with sigma of 0.02
 C32B-C13B \\sim C13B-C30B \\sim C30B-C32B
 with sigma of 0.02
 C13B-C31B \\sim C13B-C12B \\sim C13B-C14B
 with sigma of 0.02
 C31B-C12B \\sim C12B-C14B \\sim C14B-C31B
 with sigma of 0.02
 C22B-C21B \\sim C22B-C42B \\sim C22B-C23B
 with sigma of 0.02
 C21B-C42B \\sim C42B-C23B \\sim C23B-C21B
 with sigma of 0.02
 C66B-C67B \\sim C66B-C82B \\sim C66B-C64B
 with sigma of 0.02
 C67B-C82B \\sim C82B-C64B \\sim C64B-C67B
 with sigma of 0.02
 C79B-C80B \\sim C79B-C78B \\sim C79B-C60B
 with sigma of 0.02
 C80B-C78B \\sim C78B-C60B \\sim C60B-C80B
 with sigma of 0.02
 C14B-C34B \\sim C14B-C15B \\sim C14B-C13B
 with sigma of 0.02
 C34B-C15B \\sim C15B-C13B \\sim C13B-C34B
 with sigma of 0.02
 C19B-C18B \\sim C19B-C41B \\sim C19B-C18B
 with sigma of 0.02
 C20B-C18B \\sim C18B-C41B \\sim C41B-C20B
 with sigma of 0.02
 C64B-C65B \\sim C64B-C63B \\sim C64B-C66B
 with sigma of 0.02
 C65B-C63B \\sim C63B-C66B \\sim C66B-C65B
 with sigma of 0.02
 C63B-C64B \\sim C63B-C62B \\sim C63B-C80B
 with sigma of 0.02
 C64B-C62B \\sim C62B-C80B \\sim C80B-C64B
 with sigma of 0.02
 C60B-C61B \\sim C60B-C59B \\sim C60B-C79B
 with sigma of 0.02
 C79B-C61B \\sim C61B-C59B \\sim C59B-C79B
 with sigma of 0.02
 C36B-C35B \\sim C36B-C16B \\sim C36B-C37B
 with sigma of 0.02
 C35B-C16B \\sim C16B-C37B \\sim C37B-C35B
 with sigma of 0.02
 C18B-C19B \\sim C18B-C17B \\sim C18B-C38B
 with sigma of 0.02
 C17B-C38B \\sim C38B-C19B \\sim C19B-C17B
 with sigma of 0.02
3. Restrained planarity
 C3A, C4A, C15A, C16A, C17A
 with sigma of 0.1
 C5A, C6A, C7A, C20A, C21A
 with sigma of 0.1
 C1A, C2A, C10A, C11A, C12A
 with sigma of 0.1
 C26A, C27A, C28A, C50A, C51A
 with sigma of 0.1
 C48A, C49A, C70A, C71A, C72A
 with sigma of 0.1
 C52A, C53A, C54A, C73A, C74A
 with sigma of 0.1
 C56A, C57A, C76A, C77A, C78A
 with sigma of 0.1
 C81A, C82A, C83A, C84A, C86A
 with sigma of 0.1
 C44A, C45A, C46A, C67A, C68A
 with sigma of 0.1
 C33A, C34A, C35A, C58A, C59A
 with sigma of 0.1
 C40A, C41A, C42A, C43A, C65A
 with sigma of 0.1
 C37A, C38A, C39A, C61A, C62A
 with sigma of 0.1
 C3B, C4B, C15B, C16B, C17B
 with sigma of 0.1
 C5B, C6B, C7B, C20B, C21B
 with sigma of 0.1
 C1B, C2B, C10B, C11B, C12B
 with sigma of 0.1
 C26B, C27B, C28B, C50B, C51B
 with sigma of 0.1
 C48B, C49B, C70B, C71B, C72B
 with sigma of 0.1
 C52B, C53B, C54B, C73B, C74B
 with sigma of 0.1
 C56B, C57B, C76B, C77B, C78B
 with sigma of 0.1
 C81B, C82B, C83B, C84B, C86B
 with sigma of 0.1
 C44B, C45B, C46B, C67B, C68B
 with sigma of 0.1
 C33B, C34B, C35B, C58B, C59B
 with sigma of 0.1
 C40B, C41B, C42B, C43B, C65B
 with sigma of 0.1
 C37B, C38B, C39B, C61B, C62B
 with sigma of 0.1
4. Uiso/Uaniso restraints and constraints
C1A \\sim C2A \\sim C3A \\sim C4A \\sim C5A \\sim C6A \\sim C7A \\sim C8A \\sim
C9A \\sim C10A \\sim C11A \\sim C12A \\sim C13A \\sim C14A \\sim C15A \\sim
C16A \\sim C17A \\sim C18A \\sim C19A \\sim C20A \\sim C21A \\sim C22A \\sim
C23A \\sim C24A \\sim C25A \\sim C26A \\sim C27A \\sim C28A \\sim C29A \\sim
C30A \\sim C31A \\sim C32A \\sim C33A \\sim C34A \\sim C35A \\sim C36A \\sim
C37A \\sim C38A \\sim C39A \\sim C40A \\sim C41A \\sim C42A \\sim C43A \\sim
C44A \\sim C45A \\sim C46A \\sim C47A \\sim C48A \\sim C49A \\sim C50A \\sim
C51A \\sim C52A \\sim C53A \\sim C54A \\sim C55A \\sim C56A \\sim C57A \\sim
C58A \\sim C59A \\sim C60A \\sim C61A \\sim C62A \\sim C63A \\sim C64A \\sim
C65A \\sim C66A \\sim C67A \\sim C68A \\sim C69A \\sim C70A \\sim C71A \\sim
C72A \\sim C73A \\sim C74A \\sim C75A \\sim C76A \\sim C77A \\sim C78A \\sim
C79A \\sim C80A \\sim C81A \\sim C82A \\sim C83A \\sim C84A \\sim C85A \\sim
C86A: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02
C1B \\sim C2B \\sim C3B \\sim C4B \\sim C5B \\sim C6B \\sim C7B \\sim C8B \\sim
C9B \\sim C10B \\sim C11B \\sim C12B \\sim C13B \\sim C14B \\sim C15B \\sim
C16B \\sim C17B \\sim C18B \\sim C19B \\sim C20B \\sim C21B \\sim C22B \\sim
C23B \\sim C24B \\sim C25B \\sim C26B \\sim C27B \\sim C28B \\sim C29B \\sim
C30B \\sim C31B \\sim C32B \\sim C33B \\sim C34B \\sim C35B \\sim C36B \\sim
C37B \\sim C38B \\sim C39B \\sim C40B \\sim C41B \\sim C42B \\sim C43B \\sim
C44B \\sim C45B \\sim C46B \\sim C47B \\sim C48B \\sim C49B \\sim C50B \\sim
C51B \\sim C52B \\sim C53B \\sim C54B \\sim C55B \\sim C56B \\sim C57B \\sim
C58B \\sim C59B \\sim C60B \\sim C61B \\sim C62B \\sim C63B \\sim C64B \\sim
C65B \\sim C66B \\sim C67B \\sim C68B \\sim C69B \\sim C70B \\sim C71B \\sim
C72B \\sim C73B \\sim C74B \\sim C75B \\sim C76B \\sim C77B \\sim C78B \\sim
C79B \\sim C80B \\sim C81B \\sim C82B \\sim C83B \\sim C84B \\sim C85B \\sim
C86B: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02
Th1 \\sim Th2 \\sim Th3 \\sim Th4 \\sim Th5 \\sim Th6 \\sim Th7: within 2A with
sigma of 0.01 and sigma for terminal atoms of 0.02
C1S \\sim C2S \\sim C3S \\sim C4S \\sim C5S \\sim C6S \\sim S1S \\sim S2S \\sim
C13S: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02
C7S \\sim C8S \\sim C9S \\sim C10S \\sim C11S \\sim C12S: within 2A with sigma
of 0.01 and sigma for terminal atoms of 0.02
Uanis(Th7) \\sim Ueq, Uanis(Th6) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
5. Others
 1*[Sof(Th5)]+1*[Sof(Th6)]+1*[Sof(Th4)]+1*[Sof(Th1)]+1*[Sof(Th2)]+1*[Sof(Th3)]+
 1*[Sof(Th7)]=1 with esd of 0.0001
 1*[Sof(Th2)]+1*[Sof(Th1)]+1*[Sof(Th4)]+1*[Sof(Th3)]=0.95 with esd of 0.0001
 Sof(C1B)=Sof(C2B)=Sof(C3B)=Sof(C4B)=Sof(C5B)=Sof(C6B)=Sof(C7B)=Sof(C8B)=
 Sof(C9B)=Sof(C10B)=Sof(C11B)=Sof(C12B)=Sof(C13B)=Sof(C14B)=Sof(C15B)=Sof(C16B)=
 Sof(C17B)=Sof(C18B)=Sof(C19B)=Sof(C20B)=Sof(C21B)=Sof(C22B)=Sof(C23B)=
 Sof(C24B)=Sof(C25B)=Sof(C26B)=Sof(C27B)=Sof(C28B)=Sof(C29B)=Sof(C30B)=
 Sof(C31B)=Sof(C32B)=Sof(C33B)=Sof(C34B)=Sof(C35B)=Sof(C36B)=Sof(C37B)=
 Sof(C38B)=Sof(C39B)=Sof(C40B)=Sof(C41B)=Sof(C42B)=Sof(C43B)=Sof(C44B)=
 Sof(C45B)=Sof(C46B)=Sof(C47B)=Sof(C48B)=Sof(C49B)=Sof(C50B)=Sof(C51B)=
 Sof(C52B)=Sof(C53B)=Sof(C54B)=Sof(C55B)=Sof(C56B)=Sof(C57B)=Sof(C58B)=
 Sof(C59B)=Sof(C60B)=Sof(C61B)=Sof(C62B)=Sof(C63B)=Sof(C64B)=Sof(C65B)=
 Sof(C66B)=Sof(C67B)=Sof(C68B)=Sof(C69B)=Sof(C70B)=Sof(C71B)=Sof(C72B)=
 Sof(C73B)=Sof(C74B)=Sof(C75B)=Sof(C76B)=Sof(C77B)=Sof(C78B)=Sof(C79B)=
 Sof(C80B)=Sof(C81B)=Sof(C82B)=Sof(C83B)=Sof(C84B)=Sof(C85B)=Sof(C86B)=1-FVAR(1)
 Sof(C1A)=Sof(C2A)=Sof(C3A)=Sof(C4A)=Sof(C5A)=Sof(C6A)=Sof(C7A)=Sof(C8A)=
 Sof(C9A)=Sof(C10A)=Sof(C11A)=Sof(C12A)=Sof(C13A)=Sof(C14A)=Sof(C15A)=Sof(C16A)=
 Sof(C17A)=Sof(C18A)=Sof(C19A)=Sof(C20A)=Sof(C21A)=Sof(C22A)=Sof(C23A)=
 Sof(C24A)=Sof(C25A)=Sof(C26A)=Sof(C27A)=Sof(C28A)=Sof(C29A)=Sof(C30A)=
 Sof(C31A)=Sof(C32A)=Sof(C33A)=Sof(C34A)=Sof(C35A)=Sof(C36A)=Sof(C37A)=
 Sof(C38A)=Sof(C39A)=Sof(C40A)=Sof(C41A)=Sof(C42A)=Sof(C43A)=Sof(C44A)=
 Sof(C45A)=Sof(C46A)=Sof(C47A)=Sof(C48A)=Sof(C49A)=Sof(C50A)=Sof(C51A)=
 Sof(C52A)=Sof(C53A)=Sof(C54A)=Sof(C55A)=Sof(C56A)=Sof(C57A)=Sof(C58A)=
 Sof(C59A)=Sof(C60A)=Sof(C61A)=Sof(C62A)=Sof(C63A)=Sof(C64A)=Sof(C65A)=
 Sof(C66A)=Sof(C67A)=Sof(C68A)=Sof(C69A)=Sof(C70A)=Sof(C71A)=Sof(C72A)=
 Sof(C73A)=Sof(C74A)=Sof(C75A)=Sof(C76A)=Sof(C77A)=Sof(C78A)=Sof(C79A)=
 Sof(C80A)=Sof(C81A)=Sof(C82A)=Sof(C83A)=Sof(C84A)=Sof(C85A)=Sof(C86A)=FVAR(1)
 Sof(S1S)=Sof(S2S)=Sof(C13S)=1-FVAR(9)
 Sof(C1S)=Sof(H1S)=Sof(C2S)=Sof(H2S)=Sof(C3S)=Sof(H3S)=Sof(C4S)=Sof(H4S)=
 Sof(C5S)=Sof(H5S)=Sof(C6S)=Sof(H6S)=FVAR(9)
6.a Secondary CH2 refined with riding coordinates:
 C21P(H21A,H21B), C23P(H23A,H23B), C25P(H25A,H25B), C27P(H27A,H27B), C29P(H29A,
 H29B), C31P(H31A,H31B), C33P(H33A,H33B), C35P(H35A,H35B)
6.b Aromatic/amide H refined with riding coordinates:
 C2P(H2P), C7P(H7P), C12P(H12P), C17P(H17P), C7S(H7S), C8S(H8S), C9S(H9S),
 C10S(H10S), C11S(H11S), C12S(H12S), C1S(H1S), C2S(H2S), C3S(H3S), C4S(H4S),
 C5S(H5S), C6S(H6S)
6.c Idealised Me refined as rotating group:
 C22P(H22A,H22B,H22C), C24P(H24A,H24B,H24C), C26P(H26A,H26B,H26C), C28P(H28A,
 H28B,H28C), C30P(H30A,H30B,H30C), C32P(H32A,H32B,H32C), C34P(H34A,H34B,H34C),
 C36P(H36A,H36B,H36C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1A C 0.2410(6) 0.7062(9) 0.5800(5) 0.094(3) Uani 0.588(5) 1 d D U P A 1
C2A C 0.1903(5) 0.7556(10) 0.6032(5) 0.091(3) Uani 0.588(5) 1 d D U P A 1
C3A C 0.1218(6) 0.7356(10) 0.5913(6) 0.095(4) Uani 0.588(5) 1 d D U P A 1
C4A C 0.1031(6) 0.6649(9) 0.5546(5) 0.091(3) Uani 0.588(5) 1 d D U P A 1
C5A C 0.1547(6) 0.6154(8) 0.5328(5) 0.087(3) Uani 0.588(5) 1 d D U P A 1
C6A C 0.2245(6) 0.6342(7) 0.5467(6) 0.093(3) Uani 0.588(5) 1 d D U P A 1
C7A C 0.2587(5) 0.5533(8) 0.5551(4) 0.073(3) Uani 0.588(5) 1 d D U P A 1
C8A C 0.3146(8) 0.5360(7) 0.5944(6) 0.073(3) Uani 0.588(5) 1 d D U P A 1
C9A C 0.3386(6) 0.6127(7) 0.6234(5) 0.073(3) Uani 0.588(5) 1 d D U P A 1
C10A C 0.2956(5) 0.6917(7) 0.6171(5) 0.072(3) Uani 0.588(5) 1 d D U P A 1
C11A C 0.2801(6) 0.7375(10) 0.6641(4) 0.084(3) Uani 0.588(5) 1 d D U P A 1
C12A C 0.2154(6) 0.7701(8) 0.6581(4) 0.079(3) Uani 0.588(5) 1 d D U P A 1
C13A C 0.1702(5) 0.7658(8) 0.7017(4) 0.068(3) Uani 0.588(5) 1 d D U P A 1
C14A C 0.1003(6) 0.7490(10) 0.6867(4) 0.068(3) Uani 0.588(5) 1 d D U P A 1
C15A C 0.0793(7) 0.7324(10) 0.6323(4) 0.087(3) Uani 0.588(5) 1 d D U P A 1
C16A C 0.0305(7) 0.6632(10) 0.6208(5) 0.088(3) Uani 0.588(5) 1 d D U P A 1
C17A C 0.0486(7) 0.6205(8) 0.5745(5) 0.089(3) Uani 0.588(5) 1 d D U P A 1
C18A C 0.0366(6) 0.5259(8) 0.5680(5) 0.080(3) Uani 0.588(5) 1 d D U P A 1
C19A C 0.0865(7) 0.4754(8) 0.5456(5) 0.080(3) Uani 0.588(5) 1 d D U P A 1
C20A C 0.1483(6) 0.5223(8) 0.5306(8) 0.082(3) Uani 0.588(5) 1 d D U P A 1
C21A C 0.2119(6) 0.4853(7) 0.5428(4) 0.071(3) Uani 0.588(5) 1 d D U P A 1
C22A C 0.2224(6) 0.3969(8) 0.5622(6) 0.067(3) Uani 0.588(5) 1 d D U P A 1
C23A C 0.2815(5) 0.3778(7) 0.5974(5) 0.068(3) Uani 0.588(5) 1 d D U P A 1
C24A C 0.3278(6) 0.4481(6) 0.6142(4) 0.068(3) Uani 0.588(5) 1 d D U P A 1
C25A C 0.3707(5) 0.4362(7) 0.6638(4) 0.065(3) Uani 0.588(5) 1 d D U P A 1
C26A C 0.3976(6) 0.5171(7) 0.6888(4) 0.073(3) Uani 0.588(5) 1 d D U P A 1
C27A C 0.3760(7) 0.5995(8) 0.6702(4) 0.072(3) Uani 0.588(5) 1 d D U P A 1
C28A C 0.3669(6) 0.6559(7) 0.7133(5) 0.069(3) Uani 0.588(5) 1 d D U P A 1
C29A C 0.3107(6) 0.7179(8) 0.7136(4) 0.077(3) Uani 0.588(5) 1 d D U P A 1
C30A C 0.2739(4) 0.7248(7) 0.7599(4) 0.059(3) Uani 0.588(5) 1 d D U P A 1
C31A C 0.2007(4) 0.7379(11) 0.7533(4) 0.066(3) Uani 0.588(5) 1 d D U P A 1
C32A C 0.1580(5) 0.7044(7) 0.7923(4) 0.067(3) Uani 0.588(5) 1 d D U P A 1
C33A C 0.0873(5) 0.6924(8) 0.7760(4) 0.066(3) Uani 0.588(5) 1 d D U P A 1
C34A C 0.0602(6) 0.7109(10) 0.7255(5) 0.070(3) Uani 0.588(5) 1 d D U P A 1
C35A C 0.0083(8) 0.6496(10) 0.7126(5) 0.081(3) Uani 0.588(5) 1 d D U P A 1
C36A C -0.0039(10) 0.6218(10) 0.6602(5) 0.085(3) Uani 0.588(5) 1 d D U P A 1
C37A C -0.0213(8) 0.5295(8) 0.6527(5) 0.082(3) Uani 0.588(5) 1 d D U P A 1
C38A C -0.0016(6) 0.4854(8) 0.6072(5) 0.078(3) Uani 0.588(5) 1 d D U P A 1
C39A C 0.0107(6) 0.3952(8) 0.6208(5) 0.077(3) Uani 0.588(5) 1 d D U P A 1
C40A C 0.0582(7) 0.3448(9) 0.5968(5) 0.081(3) Uani 0.588(5) 1 d D U P A 1
C41A C 0.0974(6) 0.3832(7) 0.5598(4) 0.075(3) Uani 0.588(5) 1 d D U P A 1
C42A C 0.1622(5) 0.3434(9) 0.5652(6) 0.074(3) Uani 0.588(5) 1 d D U P A 1
C43A C 0.1607(5) 0.2771(11) 0.6036(5) 0.074(3) Uani 0.588(5) 1 d D U P A 1
C44A C 0.2187(5) 0.2543(9) 0.6344(5) 0.075(3) Uani 0.588(5) 1 d D U P A 1
C45A C 0.2804(5) 0.2981(6) 0.6295(4) 0.064(3) Uani 0.588(5) 1 d D U P A 1
C46A C 0.3161(5) 0.2939(7) 0.6787(4) 0.068(3) Uani 0.588(5) 1 d D U P A 1
C47A C 0.3629(6) 0.3604(7) 0.6971(4) 0.070(3) Uani 0.588(5) 1 d D U P A 1
C48A C 0.3753(6) 0.3699(8) 0.7529(4) 0.068(3) Uani 0.588(5) 1 d D U P A 1
C49A C 0.3970(6) 0.4523(6) 0.7734(5) 0.075(3) Uani 0.588(5) 1 d D U P A 1
C50A C 0.4084(6) 0.5248(7) 0.7434(4) 0.074(3) Uani 0.588(5) 1 d D U P A 1
C51A C 0.3895(7) 0.6106(7) 0.7579(4) 0.077(3) Uani 0.588(5) 1 d D U P A 1
C52A C 0.3561(5) 0.6220(7) 0.8034(5) 0.077(3) Uani 0.588(5) 1 d D U P A 1
C53A C 0.2985(6) 0.6760(8) 0.8055(5) 0.073(3) Uani 0.588(5) 1 d D U P A 1
C54A C 0.2553(5) 0.6365(7) 0.8399(4) 0.067(3) Uani 0.588(5) 1 d D U P A 1
C55A C 0.1852(5) 0.6506(10) 0.8341(6) 0.076(3) Uani 0.588(5) 1 d D U P A 1
C56A C 0.1447(5) 0.5816(7) 0.8539(4) 0.075(3) Uani 0.588(5) 1 d D U P A 1
C57A C 0.0788(5) 0.5668(7) 0.8322(4) 0.070(3) Uani 0.588(5) 1 d D U P A 1
C58A C 0.0496(6) 0.6241(7) 0.7955(5) 0.072(3) Uani 0.588(5) 1 d D U P A 1
C59A C 0.0045(6) 0.5914(8) 0.7556(5) 0.064(3) Uani 0.588(5) 1 d D U P A 1
C60A C -0.0048(6) 0.4968(8) 0.7477(5) 0.075(3) Uani 0.588(5) 1 d D U P A 1
C61A C -0.0194(5) 0.4672(8) 0.6949(4) 0.075(3) Uani 0.588(5) 1 d D U P A 1
C62A C 0.0022(6) 0.3838(8) 0.6752(4) 0.077(3) Uani 0.588(5) 1 d D U P A 1
C63A C 0.0461(6) 0.3273(9) 0.7091(5) 0.079(3) Uani 0.588(5) 1 d D U P A 1
C64A C 0.0938(6) 0.2728(11) 0.6839(5) 0.079(3) Uani 0.588(5) 1 d D U P A 1
C65A C 0.0989(7) 0.2829(13) 0.6272(6) 0.074(3) Uani 0.588(5) 1 d D U P A 1
C66A C 0.1536(6) 0.2402(9) 0.7134(5) 0.078(3) Uani 0.588(5) 1 d D U P A 1
C67A C 0.2144(6) 0.2291(10) 0.6866(4) 0.071(3) Uani 0.588(5) 1 d D U P A 1
C68A C 0.2767(6) 0.2532(11) 0.7150(5) 0.072(3) Uani 0.588(5) 1 d D U P A 1
C69A C 0.2809(6) 0.2722(10) 0.7695(5) 0.069(3) Uani 0.588(5) 1 d D U P A 1
C70A C 0.3335(6) 0.3311(8) 0.7880(5) 0.070(3) Uani 0.588(5) 1 d D U P A 1
C71A C 0.3282(6) 0.3898(8) 0.8298(4) 0.075(3) Uani 0.588(5) 1 d D U P A 1
C72A C 0.3664(7) 0.4650(7) 0.8212(5) 0.082(3) Uani 0.588(5) 1 d D U P A 1
C73A C 0.3474(5) 0.5489(7) 0.8346(4) 0.077(3) Uani 0.588(5) 1 d D U P A 1
C74A C 0.2852(6) 0.5576(8) 0.8582(5) 0.076(3) Uani 0.588(5) 1 d D U P A 1
C75A C 0.2441(6) 0.4819(8) 0.8690(6) 0.080(3) Uani 0.588(5) 1 d D U P A 1
C76A C 0.1721(5) 0.4994(7) 0.8679(5) 0.074(3) Uani 0.588(5) 1 d D U P A 1
C77A C 0.1227(6) 0.4334(7) 0.8530(5) 0.078(3) Uani 0.588(5) 1 d D U P A 1
C78A C 0.0674(5) 0.4756(7) 0.8295(5) 0.079(3) Uani 0.588(5) 1 d D U P A 1
C79A C 0.0335(8) 0.4377(8) 0.7821(5) 0.081(3) Uani 0.588(5) 1 d D U P A 1
C80A C 0.0547(6) 0.3521(7) 0.7644(4) 0.070(3) Uani 0.588(5) 1 d D U P A 1
C81A C 0.1130(7) 0.3094(9) 0.7932(5) 0.087(3) Uani 0.588(5) 1 d D U P A 1
C82A C 0.1603(7) 0.2586(10) 0.7693(5) 0.080(3) Uani 0.588(5) 1 d D U P A 1
C83A C 0.2222(6) 0.2726(8) 0.7956(5) 0.080(3) Uani 0.588(5) 1 d D U P A 1
C84A C 0.2140(6) 0.3324(8) 0.8369(5) 0.078(3) Uani 0.588(5) 1 d D U P A 1
C85A C 0.2642(6) 0.3956(8) 0.8529(6) 0.083(3) Uani 0.588(5) 1 d D U P A 1
C86A C 0.1462(6) 0.3521(7) 0.8358(6) 0.086(3) Uani 0.588(5) 1 d D U P A 1
C1B C 0.2522(6) 0.7413(9) 0.6057(6) 0.080(4) Uani 0.412(5) 1 d D U P A 2
C2B C 0.2631(7) 0.6710(10) 0.5686(5) 0.080(4) Uani 0.412(5) 1 d D U P A 2
C3B C 0.2083(7) 0.6312(10) 0.5389(8) 0.089(4) Uani 0.412(5) 1 d D U P A 2
C4B C 0.1416(7) 0.6619(9) 0.5445(7) 0.087(4) Uani 0.412(5) 1 d D U P A 2
C5B C 0.1310(7) 0.7335(13) 0.5801(6) 0.089(4) Uani 0.412(5) 1 d D U P A 2
C6B C 0.1849(6) 0.7706(12) 0.6112(6) 0.082(4) Uani 0.412(5) 1 d D U P A 2
C7B C 0.1644(6) 0.7786(11) 0.6645(5) 0.070(3) Uani 0.412(5) 1 d D U P A 2
C8B C 0.2085(6) 0.7649(12) 0.7121(5) 0.071(3) Uani 0.412(5) 1 d D U P A 2
C9B C 0.2796(6) 0.7493(11) 0.7054(5) 0.068(3) Uani 0.412(5) 1 d D U P A 2
C10B C 0.2960(8) 0.7271(12) 0.6508(5) 0.079(4) Uani 0.412(5) 1 d D U P A 2
C11B C 0.3351(8) 0.6513(9) 0.6418(5) 0.071(3) Uani 0.412(5) 1 d D U P A 2
C12B C 0.3097(8) 0.6117(8) 0.5938(6) 0.073(3) Uani 0.412(5) 1 d D U P A 2
C13B C 0.3113(12) 0.5143(8) 0.5902(8) 0.065(3) Uani 0.412(5) 1 d D U P A 2
C14B C 0.2590(7) 0.4754(8) 0.5554(6) 0.071(3) Uani 0.412(5) 1 d D U P A 2
C15B C 0.2059(7) 0.5368(9) 0.5332(7) 0.076(4) Uani 0.412(5) 1 d D U P A 2
C16B C 0.1367(8) 0.5099(9) 0.5322(12) 0.077(4) Uani 0.412(5) 1 d D U P A 2
C17B C 0.0976(7) 0.5865(10) 0.5418(7) 0.079(4) Uani 0.412(5) 1 d D U P A 2
C18B C 0.0374(10) 0.5754(10) 0.5684(8) 0.080(4) Uani 0.412(5) 1 d D U P A 2
C19B C 0.0239(12) 0.6419(13) 0.6067(7) 0.076(4) Uani 0.412(5) 1 d D U P A 2
C20B C 0.0767(8) 0.7172(13) 0.6121(6) 0.078(4) Uani 0.412(5) 1 d D U P A 2
C21B C 0.0975(8) 0.7502(14) 0.6640(5) 0.070(4) Uani 0.412(5) 1 d D U P A 2
C22B C 0.0661(8) 0.7191(14) 0.7099(6) 0.063(3) Uani 0.412(5) 1 d D U P A 2
C23B C 0.1074(6) 0.7127(11) 0.7590(5) 0.068(3) Uani 0.412(5) 1 d D U P A 2
C24B C 0.1793(6) 0.7342(14) 0.7607(6) 0.066(3) Uani 0.412(5) 1 d D U P A 2
C25B C 0.2260(6) 0.6956(9) 0.8018(5) 0.072(3) Uani 0.412(5) 1 d D U P A 2
C26B C 0.2981(7) 0.6886(12) 0.7928(7) 0.076(4) Uani 0.412(5) 1 d D U P A 2
C27B C 0.3208(7) 0.7037(10) 0.7456(6) 0.079(4) Uani 0.412(5) 1 d D U P A 2
C28B C 0.3713(9) 0.6420(11) 0.7368(5) 0.070(4) Uani 0.412(5) 1 d D U P A 2
C29B C 0.3690(12) 0.6037(9) 0.6845(6) 0.076(4) Uani 0.412(5) 1 d D U P A 2
C30B C 0.3785(9) 0.5082(8) 0.6782(5) 0.066(4) Uani 0.412(5) 1 d D U P A 2
C31B C 0.3426(9) 0.4644(7) 0.6336(5) 0.065(3) Uani 0.412(5) 1 d D U P A 2
C32B C 0.3280(6) 0.3688(7) 0.6378(4) 0.057(3) Uani 0.412(5) 1 d D U P A 2
C33B C 0.2732(7) 0.3346(9) 0.6005(5) 0.067(3) Uani 0.412(5) 1 d D U P A 2
C34B C 0.2390(8) 0.3865(9) 0.5618(7) 0.067(4) Uani 0.412(5) 1 d D U P A 2
C35B C 0.1711(8) 0.3623(12) 0.5573(8) 0.070(4) Uani 0.412(5) 1 d D U P A 2
C36B C 0.1182(7) 0.4219(10) 0.5449(8) 0.075(4) Uani 0.412(5) 1 d D U P A 2
C37B C 0.0568(7) 0.4118(10) 0.5688(6) 0.073(4) Uani 0.412(5) 1 d D U P A 2
C38B C 0.0174(9) 0.4869(9) 0.5804(6) 0.076(4) Uani 0.412(5) 1 d D U P A 2
C39B C -0.0146(9) 0.4671(9) 0.6260(6) 0.073(4) Uani 0.412(5) 1 d D U P A 2
C40B C -0.0285(13) 0.5333(9) 0.6619(6) 0.077(4) Uani 0.412(5) 1 d D U P A 2
C41B C -0.0073(13) 0.6204(11) 0.6532(6) 0.076(4) Uani 0.412(5) 1 d D U P A 2
C42B C 0.0095(10) 0.6581(12) 0.7008(6) 0.074(4) Uani 0.412(5) 1 d D U P A 2
C43B C -0.0043(10) 0.5977(10) 0.7393(6) 0.070(4) Uani 0.412(5) 1 d D U P A 2
C44B C 0.0303(8) 0.5982(10) 0.7883(5) 0.078(4) Uani 0.412(5) 1 d D U P A 2
C45B C 0.0838(7) 0.6568(9) 0.8000(5) 0.073(4) Uani 0.412(5) 1 d D U P A 2
C46B C 0.1281(6) 0.6176(9) 0.8353(6) 0.075(4) Uani 0.412(5) 1 d D U P A 2
C47B C 0.2004(7) 0.6350(15) 0.8403(10) 0.080(4) Uani 0.412(5) 1 d D U P A 2
C48B C 0.2438(8) 0.5664(9) 0.8626(7) 0.084(4) Uani 0.412(5) 1 d D U P A 2
C49B C 0.3101(9) 0.5594(9) 0.8510(8) 0.086(4) Uani 0.412(5) 1 d D U P A 2
C50B C 0.3365(10) 0.6192(9) 0.8172(6) 0.082(4) Uani 0.412(5) 1 d D U P A 2
C51B C 0.3802(8) 0.5897(9) 0.7810(7) 0.079(4) Uani 0.412(5) 1 d D U P A 2
C52B C 0.3937(8) 0.5002(8) 0.7751(6) 0.075(4) Uani 0.412(5) 1 d D U P A 2
C53B C 0.3936(7) 0.4576(9) 0.7263(5) 0.070(3) Uani 0.412(5) 1 d D U P A 2
C54B C 0.3705(8) 0.3715(9) 0.7323(5) 0.065(3) Uani 0.412(5) 1 d D U P A 2
C55B C 0.3357(8) 0.3255(9) 0.6887(5) 0.061(3) Uani 0.412(5) 1 d D U P A 2
C56B C 0.2885(6) 0.2571(11) 0.7015(5) 0.056(3) Uani 0.412(5) 1 d D U P A 2
C57B C 0.2327(6) 0.2382(10) 0.6671(4) 0.052(3) Uani 0.412(5) 1 d D U P A 2
C58B C 0.2272(7) 0.2727(11) 0.6163(5) 0.061(3) Uani 0.412(5) 1 d D U P A 2
C59B C 0.1630(7) 0.2930(15) 0.5933(7) 0.065(4) Uani 0.412(5) 1 d D U P A 2
C60B C 0.1035(10) 0.288(2) 0.6238(7) 0.065(4) Uani 0.412(5) 1 d D U P A 2
C61B C 0.0481(10) 0.3475(13) 0.6074(7) 0.073(4) Uani 0.412(5) 1 d D U P A 2
C62B C 0.0070(10) 0.3829(10) 0.6441(6) 0.071(4) Uani 0.412(5) 1 d D U P A 2
C63B C 0.0180(8) 0.3652(10) 0.7002(5) 0.069(3) Uani 0.412(5) 1 d D U P A 2
C64B C 0.0003(7) 0.4336(8) 0.7376(5) 0.069(3) Uani 0.412(5) 1 d D U P A 2
C65B C -0.0232(8) 0.5191(8) 0.7147(5) 0.076(3) Uani 0.412(5) 1 d D U P A 2
C66B C 0.0274(12) 0.4335(10) 0.7910(7) 0.077(4) Uani 0.412(5) 1 d D U P A 2
C67B C 0.0450(7) 0.5205(8) 0.8145(5) 0.069(3) Uani 0.412(5) 1 d D U P A 2
C68B C 0.1050(7) 0.5325(9) 0.8453(7) 0.076(4) Uani 0.412(5) 1 d D U P A 2
C69B C 0.1502(8) 0.4635(10) 0.8604(10) 0.081(4) Uani 0.412(5) 1 d D U P A 2
C70B C 0.2182(7) 0.4815(11) 0.8679(9) 0.081(4) Uani 0.412(5) 1 d D U P A 2
C71B C 0.2700(8) 0.4228(9) 0.8605(9) 0.078(4) Uani 0.412(5) 1 d D U P A 2
C72B C 0.3250(7) 0.4693(9) 0.8467(6) 0.077(4) Uani 0.412(5) 1 d D U P A 2
C73B C 0.3679(11) 0.4395(9) 0.8105(6) 0.080(4) Uani 0.412(5) 1 d D U P A 2
C74B C 0.3525(9) 0.3614(10) 0.7839(6) 0.074(4) Uani 0.412(5) 1 d D U P A 2
C75B C 0.2945(7) 0.3068(10) 0.7964(5) 0.063(3) Uani 0.412(5) 1 d D U P A 2
C76B C 0.2663(6) 0.2532(10) 0.7533(5) 0.052(3) Uani 0.412(5) 1 d D U P A 2
C77B C 0.1980(5) 0.2347(9) 0.7494(4) 0.052(3) Uani 0.412(5) 1 d D U P A 2
C78B C 0.1768(6) 0.2267(11) 0.6963(4) 0.054(3) Uani 0.412(5) 1 d D U P A 2
C79B C 0.1109(9) 0.2593(17) 0.6778(6) 0.065(3) Uani 0.412(5) 1 d D U P A 2
C80B C 0.0689(8) 0.2977(11) 0.7174(6) 0.064(3) Uani 0.412(5) 1 d D U P A 2
C81B C 0.0914(6) 0.3003(10) 0.7694(6) 0.059(3) Uani 0.412(5) 1 d D U P A 2
C82B C 0.0763(6) 0.3664(9) 0.8057(6) 0.071(3) Uani 0.412(5) 1 d D U P A 2
C83B C 0.1310(7) 0.3786(10) 0.8408(7) 0.077(4) Uani 0.412(5) 1 d D U P A 2
C84B C 0.1807(6) 0.3191(10) 0.8281(5) 0.063(3) Uani 0.412(5) 1 d D U P A 2
C85B C 0.2517(7) 0.3395(10) 0.8342(6) 0.066(3) Uani 0.412(5) 1 d D U P A 2
C86B C 0.1558(6) 0.2695(12) 0.7855(5) 0.055(3) Uani 0.412(5) 1 d D U P A 2
Th1 Th 0.17933(9) 0.60355(8) 0.62731(4) 0.0343(2) Uani 0.571(2) 1 d . U P B 3
Th2 Th 0.2009(2) 0.6204(3) 0.63652(17) 0.0360(8) Uani 0.154(2) 1 d . U P B 3
Th3 Th 0.17401(15) 0.65353(17) 0.65815(11) 0.0322(10) Uani 0.0779(11) 1 d . U P
B 3
Th4 Th 0.1474(3) 0.60979(17) 0.63168(11) 0.0403(7) Uani 0.146(2) 1 d . U P B 3
Th5 Th 0.1349(10) 0.5163(14) 0.6122(6) 0.055(4) Uani 0.0128(7) 1 d . U P B 3
Th6 Th 0.1880(5) 0.3896(6) 0.6323(3) 0.049(3) Uani 0.0253(8) 1 d . U P B 3
Th7 Th 0.1723(9) 0.3500(12) 0.6600(8) 0.042(4) Uani 0.0121(7) 1 d . U P B 3
Ni1P Ni 0.41901(3) 0.50355(5) 0.51996(3) 0.01638(18) Uani 1 1 d . . . C 4
N1P N 0.34669(18) 0.5055(2) 0.46407(14) 0.0193(7) Uani 1 1 d . . . C 4
N2P N 0.41463(18) 0.3736(2) 0.52193(14) 0.0184(7) Uani 1 1 d . . . C 4
N3P N 0.48902(18) 0.5019(2) 0.57754(14) 0.0186(7) Uani 1 1 d . . . C 4
N4P N 0.42036(18) 0.6335(2) 0.52008(14) 0.0194(7) Uani 1 1 d . . . C 4
C1P C 0.3128(2) 0.4343(3) 0.44169(17) 0.0217(9) Uani 1 1 d . . . C 4
C2P C 0.3257(2) 0.3470(3) 0.45356(17) 0.0218(9) Uani 1 1 d . . . C 4
H2P H 0.300644 0.303218 0.433994 0.026 Uiso 1 1 calc R . . C 4
C3P C 0.3727(2) 0.3186(3) 0.49190(17) 0.0208(9) Uani 1 1 d . . . C 4
C4P C 0.3832(2) 0.2267(3) 0.50559(18) 0.0243(9) Uani 1 1 d . . . C 4
C5P C 0.4331(2) 0.2253(3) 0.54503(17) 0.0227(9) Uani 1 1 d . . . C 4
C6P C 0.4517(2) 0.3166(3) 0.55445(17) 0.0210(9) Uani 1 1 d . . . C 4
C7P C 0.5005(2) 0.3425(3) 0.59242(17) 0.0201(9) Uani 1 1 d . . . C 4
H7P H 0.524083 0.297501 0.612039 0.024 Uiso 1 1 calc R . . C 4
C8P C 0.5169(2) 0.4291(3) 0.60359(16) 0.0203(9) Uani 1 1 d . . . C 4
C9P C 0.5656(2) 0.4554(3) 0.64546(17) 0.0217(9) Uani 1 1 d . . . C 4
C10P C 0.5674(2) 0.5448(3) 0.64463(17) 0.0216(9) Uani 1 1 d . . . C 4
C11P C 0.5200(2) 0.5733(3) 0.60279(17) 0.0201(9) Uani 1 1 d . . . C 4
C12P C 0.5068(2) 0.6605(3) 0.59033(17) 0.0196(9) Uani 1 1 d . . . C 4
H12P H 0.532047 0.704486 0.609554 0.024 Uiso 1 1 calc R . . C 4
C13P C 0.4598(2) 0.6886(3) 0.55213(17) 0.0207(9) Uani 1 1 d . . . C 4
C14P C 0.4452(2) 0.7807(3) 0.54149(17) 0.0231(9) Uani 1 1 d . . . C 4
C15P C 0.3962(2) 0.7820(3) 0.50199(18) 0.0251(10) Uani 1 1 d . . . C 4
C16P C 0.3817(2) 0.6910(3) 0.48875(17) 0.0219(9) Uani 1 1 d . . . C 4
C17P C 0.3335(2) 0.6647(3) 0.45074(17) 0.0225(9) Uani 1 1 d . . . C 4
H17P H 0.310516 0.709549 0.430599 0.027 Uiso 1 1 calc R . . C 4
C18P C 0.3165(2) 0.5782(3) 0.43988(17) 0.0210(9) Uani 1 1 d . . . C 4
C19P C 0.2626(2) 0.5521(3) 0.40249(18) 0.0240(9) Uani 1 1 d . . . C 4
C20P C 0.2598(2) 0.4628(3) 0.40374(18) 0.0238(9) Uani 1 1 d . . . C 4
C21P C 0.2110(3) 0.4007(3) 0.3755(2) 0.0295(11) Uani 1 1 d . . . C 4
H21A H 0.236167 0.351550 0.360341 0.035 Uiso 1 1 calc R . . C 4
H21B H 0.186622 0.432726 0.346247 0.035 Uiso 1 1 calc R . . C 4
C22P C 0.1598(3) 0.3620(4) 0.4113(2) 0.0346(12) Uani 1 1 d . . . C 4
H22A H 0.130932 0.319453 0.391508 0.052 Uiso 1 1 calc GR . . C 4
H22B H 0.132264 0.409851 0.424236 0.052 Uiso 1 1 calc GR . . C 4
H22C H 0.183663 0.331867 0.441033 0.052 Uiso 1 1 calc GR . . C 4
C23P C 0.3431(3) 0.1513(3) 0.4821(2) 0.0307(11) Uani 1 1 d . . . C 4
H23A H 0.368183 0.095542 0.489256 0.037 Uiso 1 1 calc R . . C 4
H23B H 0.337889 0.159298 0.443593 0.037 Uiso 1 1 calc R . . C 4
C24P C 0.2734(3) 0.1430(4) 0.5032(2) 0.0399(13) Uani 1 1 d . . . C 4
H24A H 0.248444 0.095112 0.484738 0.060 Uiso 1 1 calc GR . . C 4
H24B H 0.248872 0.198882 0.497525 0.060 Uiso 1 1 calc GR . . C 4
H24C H 0.278133 0.129826 0.540765 0.060 Uiso 1 1 calc GR . . C 4
C25P C 0.4633(3) 0.1480(3) 0.57464(19) 0.0300(11) Uani 1 1 d . . . C 4
H25A H 0.512704 0.155491 0.578579 0.036 Uiso 1 1 calc R . . C 4
H25B H 0.453647 0.093326 0.554100 0.036 Uiso 1 1 calc R . . C 4
C26P C 0.4366(3) 0.1370(4) 0.6293(2) 0.0385(13) Uani 1 1 d . . . C 4
H26A H 0.387802 0.128461 0.625688 0.058 Uiso 1 1 calc GR . . C 4
H26B H 0.447134 0.190209 0.650233 0.058 Uiso 1 1 calc GR . . C 4
H26C H 0.457834 0.085376 0.646758 0.058 Uiso 1 1 calc GR . . C 4
C27P C 0.6015(2) 0.3924(3) 0.68278(18) 0.0245(10) Uani 1 1 d . . . C 4
H27A H 0.643395 0.420444 0.697663 0.029 Uiso 1 1 calc R . . C 4
H27B H 0.613929 0.338744 0.663447 0.029 Uiso 1 1 calc R . . C 4
C28P C 0.5585(3) 0.3652(4) 0.7276(2) 0.0357(12) Uani 1 1 d . . . C 4
H28A H 0.520141 0.330025 0.713570 0.054 Uiso 1 1 calc GR . . C 4
H28B H 0.542263 0.418438 0.744687 0.054 Uiso 1 1 calc GR . . C 4
H28C H 0.585778 0.329928 0.753273 0.054 Uiso 1 1 calc GR . . C 4
C29P C 0.6059(2) 0.6066(3) 0.68184(18) 0.0256(10) Uani 1 1 d . . . C 4
H29A H 0.620592 0.658854 0.662187 0.031 Uiso 1 1 calc R . . C 4
H29B H 0.646671 0.576094 0.697046 0.031 Uiso 1 1 calc R . . C 4
C30P C 0.5642(3) 0.6375(4) 0.7259(2) 0.0383(13) Uani 1 1 d . . . C 4
H30A H 0.526909 0.674320 0.711433 0.057 Uiso 1 1 calc GR . . C 4
H30B H 0.592449 0.672274 0.751218 0.057 Uiso 1 1 calc GR . . C 4
H30C H 0.546271 0.585938 0.743567 0.057 Uiso 1 1 calc GR . . C 4
C31P C 0.4783(3) 0.8569(3) 0.5712(2) 0.0306(11) Uani 1 1 d . . . C 4
H31A H 0.472210 0.911395 0.549851 0.037 Uiso 1 1 calc R . . C 4
H31B H 0.527133 0.845136 0.576374 0.037 Uiso 1 1 calc R . . C 4
C32P C 0.4504(3) 0.8724(4) 0.6243(2) 0.0387(13) Uani 1 1 d . . . C 4
H32A H 0.402606 0.887273 0.619302 0.058 Uiso 1 1 calc GR . . C 4
H32B H 0.474749 0.921370 0.642143 0.058 Uiso 1 1 calc GR . . C 4
H32C H 0.456001 0.818560 0.645512 0.058 Uiso 1 1 calc GR . . C 4
C33P C 0.3609(3) 0.8605(3) 0.4769(2) 0.0312(11) Uani 1 1 d . . . C 4
H33A H 0.355283 0.850712 0.438602 0.037 Uiso 1 1 calc R . . C 4
H33B H 0.389588 0.913564 0.483097 0.037 Uiso 1 1 calc R . . C 4
C34P C 0.2920(3) 0.8787(4) 0.4974(2) 0.0427(14) Uani 1 1 d . . . C 4
H34A H 0.270809 0.928612 0.478111 0.064 Uiso 1 1 calc GR . . C 4
H34B H 0.297488 0.893305 0.534779 0.064 Uiso 1 1 calc GR . . C 4
H34C H 0.263709 0.825989 0.492386 0.064 Uiso 1 1 calc GR . . C 4
C35P C 0.2170(2) 0.6151(3) 0.37124(19) 0.0279(10) Uani 1 1 d . . . C 4
H35A H 0.195159 0.583053 0.340883 0.034 Uiso 1 1 calc R . . C 4
H35B H 0.244460 0.663311 0.357495 0.034 Uiso 1 1 calc R . . C 4
C36P C 0.1627(2) 0.6557(4) 0.4032(2) 0.0320(11) Uani 1 1 d . . . C 4
H36A H 0.132203 0.691486 0.380181 0.048 Uiso 1 1 calc GR . . C 4
H36B H 0.183859 0.693238 0.430923 0.048 Uiso 1 1 calc GR . . C 4
H36C H 0.137343 0.608256 0.418997 0.048 Uiso 1 1 calc GR . . C 4
C7S C 0.1706(3) 0.9974(4) 0.7189(3) 0.0424(13) Uani 1 1 d D U . D 4
H7S H 0.139930 0.994394 0.745611 0.051 Uiso 1 1 calc R . . D 4
C8S C 0.1502(4) 1.0061(6) 0.6634(3) 0.073(2) Uani 1 1 d D U . D 4
H8S H 0.103746 1.011077 0.652803 0.087 Uiso 1 1 calc R . . D 4
C9S C 0.1977(4) 1.0072(6) 0.6250(3) 0.077(2) Uani 1 1 d D U . D 4
H9S H 0.182567 1.011596 0.589023 0.093 Uiso 1 1 calc R . . D 4
C10S C 0.2679(3) 1.0019(5) 0.6392(3) 0.0582(17) Uani 1 1 d D U . D 4
H10S H 0.298709 1.004032 0.612493 0.070 Uiso 1 1 calc R . . D 4
C11S C 0.2920(3) 0.9937(4) 0.6905(2) 0.0407(13) Uani 1 1 d D U . D 4
H11S H 0.338549 0.988232 0.700594 0.049 Uiso 1 1 calc R . . D 4
C12S C 0.2405(3) 0.9940(5) 0.7285(3) 0.0566(16) Uani 1 1 d D U . D 4
H12S H 0.256553 0.991529 0.764347 0.068 Uiso 1 1 calc R . . D 4
C1S C -0.0253(8) 0.8682(11) 0.5404(6) 0.092(3) Uani 0.654(8) 1 d D U P E 5
H1S H -0.063691 0.864997 0.560340 0.110 Uiso 0.654(8) 1 calc R . P E 5
C2S C -0.0194(10) 0.8136(13) 0.4975(8) 0.089(3) Uani 0.654(8) 1 d D U P E 5
H2S H -0.054639 0.773040 0.488160 0.107 Uiso 0.654(8) 1 calc R . P E 5
C3S C 0.0353(9) 0.8158(12) 0.4678(7) 0.091(4) Uani 0.654(8) 1 d D U P E 5
H3S H 0.039572 0.774344 0.440239 0.110 Uiso 0.654(8) 1 calc R . P E 5
C4S C 0.0843(8) 0.8798(10) 0.4788(6) 0.094(3) Uani 0.654(8) 1 d D U P E 5
H4S H 0.120243 0.886817 0.456616 0.113 Uiso 0.654(8) 1 calc R . P E 5
C5S C 0.0801(8) 0.9330(11) 0.5222(6) 0.112(4) Uani 0.654(8) 1 d D U P E 5
H5S H 0.114989 0.974409 0.530936 0.135 Uiso 0.654(8) 1 calc R . P E 5
C6S C 0.0260(9) 0.9277(11) 0.5537(6) 0.108(4) Uani 0.654(8) 1 d D U P E 5
H6S H 0.024327 0.964274 0.583787 0.129 Uiso 0.654(8) 1 calc R . P E 5
S1S S -0.0650(4) 0.8220(6) 0.5279(3) 0.085(3) Uani 0.346(8) 1 d . U P E 6
S2S S 0.0541(6) 0.8390(8) 0.4569(5) 0.108(3) Uani 0.346(8) 1 d . U P E 6
C13S C -0.006(2) 0.835(3) 0.4921(16) 0.089(3) Uani 0.346(8) 1 d . U P E 6


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1A C2A 1.420(12) . ?
C1A C6A 1.406(11) . ?
C1A C10A 1.410(12) . ?
C2A C3A 1.411(11) . ?
C2A C12A 1.475(12) . ?
C3A C4A 1.454(12) . ?
C3A C15A 1.394(12) . ?
C4A C5A 1.416(11) . ?
C4A C17A 1.404(12) . ?
C5A C6A 1.442(12) . ?
C5A C20A 1.413(12) . ?
C6A C7A 1.408(12) . ?
C7A C8A 1.472(11) . ?
C7A C21A 1.408(12) . ?
C8A C9A 1.439(12) . ?
C8A C24A 1.438(11) . ?
C9A C10A 1.470(12) . ?
C9A C27A 1.382(12) . ?
C10A C11A 1.440(12) . ?
C11A C12A 1.380(12) . ?
C11A C29A 1.398(12) . ?
C12A C13A 1.483(11) . ?
C13A C14A 1.443(12) . ?
C13A C31A 1.475(11) . ?
C14A C15A 1.448(12) . ?
C14A C34A 1.437(12) . ?
C15A C16A 1.444(13) . ?
C16A C17A 1.418(13) . ?
C16A C36A 1.405(14) . ?
C17A C18A 1.455(13) . ?
C18A C19A 1.407(13) . ?
C18A C38A 1.438(13) . ?
C19A C20A 1.50(2) . ?
C19A C41A 1.452(13) . ?
C20A C21A 1.402(12) . ?
C21A C22A 1.435(11) . ?
C22A C23A 1.462(12) . ?
C22A C42A 1.453(12) . ?
C23A C24A 1.452(11) . ?
C23A C45A 1.459(11) . ?
C24A C25A 1.493(11) . ?
C25A C26A 1.464(11) . ?
C25A C47A 1.440(12) . ?
C26A C27A 1.389(12) . ?
C26A C50A 1.402(12) . ?
C27A C28A 1.415(12) . ?
C28A C29A 1.461(12) . ?
C28A C51A 1.378(12) . ?
C29A C30A 1.441(11) . ?
C30A C31A 1.473(10) . ?
C30A C53A 1.436(11) . ?
C31A C32A 1.448(11) . ?
C32A C33A 1.455(11) . ?
C32A C55A 1.422(12) . ?
C33A C34A 1.392(13) . ?
C33A C58A 1.390(12) . ?
C34A C35A 1.410(13) . ?
C35A C36A 1.410(14) . ?
C35A C59A 1.414(14) . ?
C36A C37A 1.445(14) . ?
C37A C38A 1.420(13) . ?
C37A C61A 1.430(13) . ?
C38A C39A 1.422(12) . ?
C39A C40A 1.391(9) . ?
C39A C62A 1.424(12) . ?
C40A C41A 1.394(13) . ?
C40A C65A 1.432(13) . ?
C41A C42A 1.424(13) . ?
C42A C43A 1.405(12) . ?
C43A C44A 1.398(9) . ?
C43A C65A 1.412(13) . ?
C44A C45A 1.410(12) . ?
C44A C67A 1.395(12) . ?
C45A C46A 1.403(12) . ?
C46A C47A 1.429(11) . ?
C46A C68A 1.401(13) . ?
C47A C48A 1.437(11) . ?
C48A C49A 1.408(11) . ?
C48A C70A 1.397(12) . ?
C49A C50A 1.366(11) . ?
C49A C72A 1.416(11) . ?
C50A C51A 1.405(11) . ?
C51A C52A 1.394(11) . ?
C52A C53A 1.412(11) . ?
C52A C73A 1.380(11) . ?
C53A C54A 1.407(12) . ?
C54A C55A 1.411(11) . ?
C54A C74A 1.399(12) . ?
C55A C56A 1.432(12) . ?
C56A C57A 1.409(12) . ?
C56A C76A 1.393(13) . ?
C57A C58A 1.376(9) . ?
C57A C78A 1.396(12) . ?
C58A C59A 1.402(12) . ?
C59A C60A 1.452(12) . ?
C60A C61A 1.435(12) . ?
C60A C79A 1.435(13) . ?
C61A C62A 1.433(12) . ?
C62A C63A 1.464(12) . ?
C63A C64A 1.444(12) . ?
C63A C80A 1.461(12) . ?
C64A C65A 1.469(12) . ?
C64A C66A 1.453(12) . ?
C66A C67A 1.446(12) . ?
C66A C82A 1.452(12) . ?
C67A C68A 1.442(13) . ?
C68A C69A 1.418(13) . ?
C69A C70A 1.431(13) . ?
C69A C83A 1.389(13) . ?
C70A C71A 1.398(12) . ?
C71A C72A 1.394(12) . ?
C71A C85A 1.447(12) . ?
C72A C73A 1.373(11) . ?
C73A C74A 1.424(11) . ?
C74A C75A 1.445(13) . ?
C75A C76A 1.459(12) . ?
C75A C85A 1.431(13) . ?
C76A C77A 1.433(12) . ?
C77A C78A 1.376(12) . ?
C77A C86A 1.396(9) . ?
C78A C79A 1.464(12) . ?
C79A C80A 1.442(12) . ?
C80A C81A 1.480(18) . ?
C81A C82A 1.391(14) . ?
C81A C86A 1.393(13) . ?
C82A C83A 1.381(13) . ?
C83A C84A 1.408(13) . ?
C84A C85A 1.422(13) . ?
C84A C86A 1.383(12) . ?
C1B C2B 1.451(12) . ?
C1B C6B 1.430(12) . ?
C1B C10B 1.416(13) . ?
C2B C3B 1.420(12) . ?
C2B C12B 1.414(13) . ?
C3B C4B 1.425(13) . ?
C3B C15B 1.433(13) . ?
C4B C5B 1.439(12) . ?
C4B C17B 1.437(13) . ?
C5B C6B 1.409(13) . ?
C5B C20B 1.423(13) . ?
C6B C7B 1.453(13) . ?
C7B C8B 1.467(12) . ?
C7B C21B 1.402(13) . ?
C8B C9B 1.460(13) . ?
C8B C24B 1.482(12) . ?
C9B C10B 1.494(13) . ?
C9B C27B 1.445(13) . ?
C10B C11B 1.412(13) . ?
C11B C12B 1.425(13) . ?
C11B C29B 1.437(13) . ?
C12B C13B 1.473(12) . ?
C13B C14B 1.449(13) . ?
C13B C31B 1.447(12) . ?
C14B C15B 1.490(13) . ?
C14B C34B 1.413(13) . ?
C15B C16B 1.438(14) . ?
C16B C17B 1.426(14) . ?
C16B C36B 1.423(16) . ?
C17B C18B 1.431(15) . ?
C18B C19B 1.440(16) . ?
C18B C38B 1.433(14) . ?
C19B C20B 1.55(2) . ?
C19B C41B 1.418(15) . ?
C20B C21B 1.450(14) . ?
C21B C22B 1.446(13) . ?
C22B C23B 1.458(13) . ?
C22B C42B 1.463(13) . ?
C23B C24B 1.469(12) . ?
C23B C45B 1.450(12) . ?
C24B C25B 1.475(12) . ?
C25B C26B 1.476(12) . ?
C25B C47B 1.462(13) . ?
C26B C27B 1.338(13) . ?
C26B C50B 1.417(13) . ?
C27B C28B 1.403(13) . ?
C28B C29B 1.456(13) . ?
C28B C51B 1.381(13) . ?
C29B C30B 1.465(13) . ?
C30B C31B 1.461(12) . ?
C30B C53B 1.462(12) . ?
C31B C32B 1.478(12) . ?
C32B C33B 1.491(12) . ?
C32B C55B 1.455(13) . ?
C33B C34B 1.402(15) . ?
C33B C58B 1.391(14) . ?
C34B C35B 1.400(15) . ?
C35B C36B 1.406(15) . ?
C35B C59B 1.410(15) . ?
C36B C37B 1.415(15) . ?
C37B C38B 1.423(15) . ?
C37B C61B 1.404(15) . ?
C38B C39B 1.399(14) . ?
C39B C40B 1.398(10) . ?
C39B C62B 1.410(14) . ?
C40B C41B 1.404(15) . ?
C40B C65B 1.365(15) . ?
C41B C42B 1.366(16) . ?
C42B C43B 1.384(14) . ?
C43B C44B 1.388(10) . ?
C43B C65B 1.383(14) . ?
C44B C45B 1.403(14) . ?
C44B C67B 1.372(13) . ?
C45B C46B 1.355(14) . ?
C46B C47B 1.464(13) . ?
C46B C68B 1.394(14) . ?
C47B C48B 1.441(13) . ?
C48B C49B 1.381(13) . ?
C48B C70B 1.389(13) . ?
C49B C50B 1.380(12) . ?
C49B C72B 1.398(12) . ?
C50B C51B 1.388(13) . ?
C51B C52B 1.388(12) . ?
C52B C53B 1.404(13) . ?
C52B C73B 1.411(13) . ?
C53B C54B 1.392(13) . ?
C54B C55B 1.449(13) . ?
C54B C74B 1.398(13) . ?
C55B C56B 1.452(13) . ?
C56B C57B 1.398(13) . ?
C56B C76B 1.426(14) . ?
C57B C58B 1.397(10) . ?
C57B C78B 1.396(13) . ?
C58B C59B 1.406(13) . ?
C59B C60B 1.468(15) . ?
C60B C61B 1.465(14) . ?
C60B C79B 1.444(14) . ?
C61B C62B 1.396(15) . ?
C62B C63B 1.461(13) . ?
C63B C64B 1.468(13) . ?
C63B C80B 1.483(13) . ?
C64B C65B 1.481(13) . ?
C64B C66B 1.432(14) . ?
C66B C67B 1.477(14) . ?
C66B C82B 1.439(14) . ?
C67B C68B 1.399(15) . ?
C68B C69B 1.413(15) . ?
C69B C70B 1.384(15) . ?
C69B C83B 1.418(16) . ?
C70B C71B 1.385(14) . ?
C71B C72B 1.371(13) . ?
C71B C85B 1.460(14) . ?
C72B C73B 1.378(12) . ?
C73B C74B 1.387(13) . ?
C74B C75B 1.474(13) . ?
C75B C76B 1.449(13) . ?
C75B C85B 1.423(14) . ?
C76B C77B 1.388(12) . ?
C77B C78B 1.400(12) . ?
C77B C86B 1.395(10) . ?
C78B C79B 1.453(14) . ?
C79B C80B 1.476(14) . ?
C80B C81B 1.37(2) . ?
C81B C82B 1.410(15) . ?
C81B C86B 1.401(13) . ?
C82B C83B 1.376(15) . ?
C83B C84B 1.392(14) . ?
C84B C85B 1.448(13) . ?
C84B C86B 1.386(13) . ?
Th1 Th2 0.541(4) . ?
Th1 Th3 1.102(4) . ?
Th1 Th4 0.660(4) . ?
Th1 Th5 1.62(2) . ?
Th1 Th6 3.237(9) . ?
Th1 Th7 3.923(19) . ?
Th2 Th3 0.941(5) . ?
Th2 Th4 1.078(6) . ?
Th2 Th5 2.12(2) . ?
Th2 Th6 3.496(10) . ?
Th2 Th7 4.172(19) . ?
Th3 Th4 1.061(4) . ?
Th3 Th5 2.48(2) . ?
Th3 Th6 4.052(9) . ?
Th4 Th5 1.51(2) . ?
Th4 Th6 3.422(10) . ?
Th4 Th7 4.013(19) . ?
Th5 Th6 2.23(2) . ?
Th5 Th7 2.87(3) . ?
Th6 Th7 0.99(2) . ?
Ni1P N1P 1.959(4) . ?
Ni1P N2P 1.965(4) . ?
Ni1P N3P 1.958(4) . ?
Ni1P N4P 1.962(4) . ?
N1P C1P 1.374(6) . ?
N1P C18P 1.378(6) . ?
N2P C3P 1.375(5) . ?
N2P C6P 1.376(6) . ?
N3P C8P 1.382(6) . ?
N3P C11P 1.381(6) . ?
N4P C13P 1.376(6) . ?
N4P C16P 1.380(6) . ?
C1P C2P 1.373(7) . ?
C1P C20P 1.450(6) . ?
C2P C3P 1.376(6) . ?
C3P C4P 1.443(6) . ?
C4P C5P 1.367(6) . ?
C4P C23P 1.493(6) . ?
C5P C6P 1.444(6) . ?
C5P C25P 1.495(6) . ?
C6P C7P 1.382(6) . ?
C7P C8P 1.373(6) . ?
C8P C9P 1.450(6) . ?
C9P C10P 1.350(7) . ?
C9P C27P 1.495(6) . ?
C10P C11P 1.444(6) . ?
C10P C29P 1.505(6) . ?
C11P C12P 1.375(6) . ?
C12P C13P 1.374(6) . ?
C13P C14P 1.443(6) . ?
C14P C15P 1.355(7) . ?
C14P C31P 1.505(6) . ?
C15P C16P 1.440(6) . ?
C15P C33P 1.500(7) . ?
C16P C17P 1.376(6) . ?
C17P C18P 1.372(7) . ?
C18P C19P 1.443(6) . ?
C19P C20P 1.350(7) . ?
C19P C35P 1.506(6) . ?
C20P C21P 1.501(6) . ?
C21P C22P 1.533(8) . ?
C23P C24P 1.533(8) . ?
C25P C26P 1.540(7) . ?
C27P C28P 1.534(7) . ?
C29P C30P 1.522(7) . ?
C31P C32P 1.521(8) . ?
C33P C34P 1.530(8) . ?
C35P C36P 1.530(7) . ?
C7S C8S 1.454(9) . ?
C7S C12S 1.400(7) . ?
C8S C9S 1.413(9) . ?
C9S C10S 1.424(9) . ?
C10S C11S 1.373(8) . ?
C11S C12S 1.463(8) . ?
C1S C2S 1.385(14) . ?
C1S C6S 1.386(14) . ?
C2S C3S 1.373(15) . ?
C3S C4S 1.390(15) . ?
C4S C5S 1.379(14) . ?
C5S C6S 1.393(14) . ?
S1S C13S 1.55(4) . ?
S2S C13S 1.55(4) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C6A C1A C2A 120.9(8) . . ?
C6A C1A C10A 115.1(11) . . ?
C10A C1A C2A 110.0(7) . . ?
C1A C2A C12A 105.6(7) . . ?
C3A C2A C1A 120.4(8) . . ?
C3A C2A C12A 119.8(12) . . ?
C2A C3A C4A 119.8(8) . . ?
C15A C3A C2A 118.4(12) . . ?
C15A C3A C4A 108.6(7) . . ?
C5A C4A C3A 118.8(8) . . ?
C17A C4A C3A 106.7(7) . . ?
C17A C4A C5A 119.6(12) . . ?
C4A C5A C6A 120.9(8) . . ?
C20A C5A C4A 118.3(12) . . ?
C20A C5A C6A 106.8(7) . . ?
C1A C6A C5A 119.0(8) . . ?
C1A C6A C7A 119.2(12) . . ?
C7A C6A C5A 108.5(7) . . ?
C6A C7A C8A 126.4(10) . . ?
C6A C7A C21A 107.0(7) . . ?
C21A C7A C8A 118.9(10) . . ?
C9A C8A C7A 114.7(9) . . ?
C24A C8A C7A 121.0(9) . . ?
C24A C8A C9A 121.1(9) . . ?
C8A C9A C10A 115.2(9) . . ?
C27A C9A C8A 118.1(9) . . ?
C27A C9A C10A 119.2(10) . . ?
C1A C10A C9A 128.1(10) . . ?
C1A C10A C11A 106.6(7) . . ?
C11A C10A C9A 117.1(10) . . ?
C12A C11A C10A 109.4(7) . . ?
C12A C11A C29A 121.5(10) . . ?
C29A C11A C10A 123.3(11) . . ?
C2A C12A C13A 121.7(10) . . ?
C11A C12A C2A 107.9(7) . . ?
C11A C12A C13A 120.9(10) . . ?
C14A C13A C12A 115.8(8) . . ?
C14A C13A C31A 121.1(8) . . ?
C31A C13A C12A 116.8(8) . . ?
C13A C14A C15A 119.6(9) . . ?
C34A C14A C13A 117.5(9) . . ?
C34A C14A C15A 117.2(10) . . ?
C3A C15A C14A 124.6(11) . . ?
C3A C15A C16A 108.0(7) . . ?
C16A C15A C14A 117.8(11) . . ?
C17A C16A C15A 106.9(7) . . ?
C36A C16A C15A 122.2(11) . . ?
C36A C16A C17A 124.2(12) . . ?
C4A C17A C16A 109.6(7) . . ?
C4A C17A C18A 123.5(11) . . ?
C16A C17A C18A 119.5(11) . . ?
C19A C18A C17A 117.6(10) . . ?
C19A C18A C38A 118.6(10) . . ?
C38A C18A C17A 115.4(10) . . ?
C18A C19A C20A 117.9(10) . . ?
C18A C19A C41A 121.1(12) . . ?
C41A C19A C20A 113.9(10) . . ?
C5A C20A C19A 122.4(11) . . ?
C21A C20A C5A 108.1(7) . . ?
C21A C20A C19A 120.3(12) . . ?
C7A C21A C22A 121.5(10) . . ?
C20A C21A C7A 109.6(7) . . ?
C20A C21A C22A 123.8(11) . . ?
C21A C22A C23A 119.2(9) . . ?
C21A C22A C42A 115.7(9) . . ?
C42A C22A C23A 119.5(9) . . ?
C24A C23A C22A 120.5(8) . . ?
C24A C23A C45A 118.1(8) . . ?
C45A C23A C22A 117.8(8) . . ?
C8A C24A C23A 118.3(8) . . ?
C8A C24A C25A 119.4(8) . . ?
C23A C24A C25A 118.6(8) . . ?
C26A C25A C24A 116.2(8) . . ?
C47A C25A C24A 121.3(8) . . ?
C47A C25A C26A 117.2(8) . . ?
C27A C26A C25A 120.2(10) . . ?
C27A C26A C50A 106.8(7) . . ?
C50A C26A C25A 122.0(10) . . ?
C9A C27A C26A 124.2(10) . . ?
C9A C27A C28A 119.9(10) . . ?
C26A C27A C28A 109.0(7) . . ?
C27A C28A C29A 122.0(10) . . ?
C51A C28A C27A 107.0(7) . . ?
C51A C28A C29A 121.5(9) . . ?
C11A C29A C28A 114.7(9) . . ?
C11A C29A C30A 120.9(9) . . ?
C30A C29A C28A 119.1(9) . . ?
C29A C30A C31A 118.3(8) . . ?
C53A C30A C29A 117.7(8) . . ?
C53A C30A C31A 116.3(8) . . ?
C30A C31A C13A 119.0(8) . . ?
C32A C31A C13A 119.4(8) . . ?
C32A C31A C30A 120.0(8) . . ?
C31A C32A C33A 116.8(8) . . ?
C55A C32A C31A 120.4(8) . . ?
C55A C32A C33A 117.2(9) . . ?
C34A C33A C32A 123.2(9) . . ?
C58A C33A C32A 121.8(9) . . ?
C58A C33A C34A 107.3(7) . . ?
C33A C34A C14A 121.4(10) . . ?
C33A C34A C35A 108.4(7) . . ?
C35A C34A C14A 122.4(10) . . ?
C34A C35A C36A 119.6(11) . . ?
C34A C35A C59A 107.8(7) . . ?
C36A C35A C59A 122.6(11) . . ?
C16A C36A C35A 119.2(11) . . ?
C16A C36A C37A 117.3(11) . . ?
C35A C36A C37A 115.9(11) . . ?
C38A C37A C36A 118.9(11) . . ?
C38A C37A C61A 108.4(7) . . ?
C61A C37A C36A 122.8(11) . . ?
C37A C38A C18A 124.3(10) . . ?
C37A C38A C39A 107.6(7) . . ?
C39A C38A C18A 119.0(9) . . ?
C38A C39A C62A 108.9(7) . . ?
C40A C39A C38A 121.9(9) . . ?
C40A C39A C62A 119.7(9) . . ?
C39A C40A C41A 120.2(10) . . ?
C39A C40A C65A 119.7(10) . . ?
C41A C40A C65A 108.4(7) . . ?
C40A C41A C19A 119.1(10) . . ?
C40A C41A C42A 108.0(7) . . ?
C42A C41A C19A 123.3(11) . . ?
C41A C42A C22A 120.6(10) . . ?
C43A C42A C22A 119.4(9) . . ?
C43A C42A C41A 107.7(7) . . ?
C42A C43A C65A 108.5(7) . . ?
C44A C43A C42A 120.9(9) . . ?
C44A C43A C65A 119.2(10) . . ?
C43A C44A C45A 121.8(9) . . ?
C67A C44A C43A 120.2(9) . . ?
C67A C44A C45A 109.0(7) . . ?
C44A C45A C23A 119.0(9) . . ?
C46A C45A C23A 121.0(9) . . ?
C46A C45A C44A 106.9(7) . . ?
C45A C46A C47A 122.9(10) . . ?
C68A C46A C45A 109.9(7) . . ?
C68A C46A C47A 118.3(10) . . ?
C46A C47A C25A 117.3(9) . . ?
C46A C47A C48A 117.4(10) . . ?
C48A C47A C25A 119.3(9) . . ?
C49A C48A C47A 119.1(10) . . ?
C70A C48A C47A 121.9(10) . . ?
C70A C48A C49A 108.2(7) . . ?
C48A C49A C72A 107.5(7) . . ?
C50A C49A C48A 123.9(10) . . ?
C50A C49A C72A 118.5(8) . . ?
C26A C50A C51A 108.3(7) . . ?
C49A C50A C26A 118.3(10) . . ?
C49A C50A C51A 122.1(8) . . ?
C28A C51A C50A 108.5(7) . . ?
C28A C51A C52A 118.8(11) . . ?
C52A C51A C50A 119.1(8) . . ?
C51A C52A C53A 122.7(11) . . ?
C73A C52A C51A 118.1(8) . . ?
C73A C52A C53A 107.8(7) . . ?
C52A C53A C30A 120.0(9) . . ?
C54A C53A C30A 122.3(9) . . ?
C54A C53A C52A 108.3(7) . . ?
C53A C54A C55A 121.2(10) . . ?
C74A C54A C53A 107.8(7) . . ?
C74A C54A C55A 123.9(10) . . ?
C32A C55A C56A 119.1(10) . . ?
C54A C55A C32A 119.2(9) . . ?
C54A C55A C56A 115.7(10) . . ?
C57A C56A C55A 120.7(9) . . ?
C76A C56A C55A 121.2(10) . . ?
C76A C56A C57A 107.3(7) . . ?
C58A C57A C56A 120.6(9) . . ?
C58A C57A C78A 121.8(9) . . ?
C78A C57A C56A 108.7(7) . . ?
C33A C58A C59A 109.6(7) . . ?
C57A C58A C33A 119.8(9) . . ?
C57A C58A C59A 119.7(9) . . ?
C35A C59A C60A 121.2(10) . . ?
C58A C59A C35A 106.2(7) . . ?
C58A C59A C60A 121.1(10) . . ?
C61A C60A C59A 116.9(9) . . ?
C79A C60A C59A 118.0(9) . . ?
C79A C60A C61A 116.6(9) . . ?
C37A C61A C60A 119.9(10) . . ?
C37A C61A C62A 107.8(7) . . ?
C62A C61A C60A 124.0(10) . . ?
C39A C62A C61A 107.3(7) . . ?
C39A C62A C63A 122.9(9) . . ?
C61A C62A C63A 119.0(10) . . ?
C64A C63A C62A 116.9(9) . . ?
C64A C63A C80A 122.8(9) . . ?
C80A C63A C62A 116.7(9) . . ?
C63A C64A C65A 118.4(10) . . ?
C63A C64A C66A 120.2(9) . . ?
C66A C64A C65A 115.9(9) . . ?
C40A C65A C64A 121.9(11) . . ?
C43A C65A C40A 106.7(7) . . ?
C43A C65A C64A 122.6(11) . . ?
C67A C66A C64A 118.6(9) . . ?
C67A C66A C82A 117.9(9) . . ?
C82A C66A C64A 117.5(9) . . ?
C44A C67A C66A 122.2(10) . . ?
C44A C67A C68A 107.8(7) . . ?
C68A C67A C66A 116.9(10) . . ?
C46A C68A C67A 106.2(7) . . ?
C46A C68A C69A 124.4(11) . . ?
C69A C68A C67A 122.5(11) . . ?
C68A C69A C70A 116.3(10) . . ?
C83A C69A C68A 118.6(10) . . ?
C83A C69A C70A 117.5(10) . . ?
C48A C70A C69A 120.3(10) . . ?
C48A C70A C71A 107.9(7) . . ?
C71A C70A C69A 123.7(10) . . ?
C70A C71A C85A 117.8(10) . . ?
C72A C71A C70A 108.9(7) . . ?
C72A C71A C85A 121.6(10) . . ?
C71A C72A C49A 107.5(7) . . ?
C73A C72A C49A 118.9(8) . . ?
C73A C72A C71A 123.2(12) . . ?
C52A C73A C74A 108.6(7) . . ?
C72A C73A C52A 123.0(8) . . ?
C72A C73A C74A 117.2(11) . . ?
C54A C74A C73A 107.5(7) . . ?
C54A C74A C75A 120.3(10) . . ?
C73A C74A C75A 122.1(10) . . ?
C74A C75A C76A 115.1(9) . . ?
C85A C75A C74A 119.4(10) . . ?
C85A C75A C76A 117.0(9) . . ?
C56A C76A C75A 122.3(10) . . ?
C56A C76A C77A 107.5(7) . . ?
C77A C76A C75A 122.4(9) . . ?
C78A C77A C76A 108.0(7) . . ?
C78A C77A C86A 123.1(10) . . ?
C86A C77A C76A 117.1(9) . . ?
C57A C78A C79A 119.4(10) . . ?
C77A C78A C57A 108.2(7) . . ?
C77A C78A C79A 119.4(10) . . ?
C60A C79A C78A 117.4(9) . . ?
C60A C79A C80A 121.3(9) . . ?
C80A C79A C78A 118.8(10) . . ?
C63A C80A C81A 114.0(10) . . ?
C79A C80A C63A 121.1(10) . . ?
C79A C80A C81A 118.1(11) . . ?
C82A C81A C80A 123.7(11) . . ?
C82A C81A C86A 107.3(8) . . ?
C86A C81A C80A 120.2(11) . . ?
C81A C82A C66A 121.3(11) . . ?
C83A C82A C66A 121.7(11) . . ?
C83A C82A C81A 108.2(8) . . ?
C69A C83A C84A 120.6(11) . . ?
C82A C83A C69A 121.4(10) . . ?
C82A C83A C84A 108.5(7) . . ?
C83A C84A C85A 122.1(11) . . ?
C86A C84A C83A 106.6(7) . . ?
C86A C84A C85A 121.9(10) . . ?
C75A C85A C71A 116.5(9) . . ?
C84A C85A C71A 117.7(10) . . ?
C84A C85A C75A 119.2(10) . . ?
C81A C86A C77A 120.1(10) . . ?
C84A C86A C77A 122.1(10) . . ?
C84A C86A C81A 109.2(7) . . ?
C6B C1B C2B 118.5(9) . . ?
C10B C1B C2B 108.1(7) . . ?
C10B C1B C6B 119.8(13) . . ?
C3B C2B C1B 120.9(9) . . ?
C12B C2B C1B 106.8(7) . . ?
C12B C2B C3B 115.7(14) . . ?
C2B C3B C4B 119.9(9) . . ?
C2B C3B C15B 119.6(14) . . ?
C4B C3B C15B 107.9(7) . . ?
C3B C4B C5B 119.2(9) . . ?
C3B C4B C17B 108.1(7) . . ?
C17B C4B C5B 120.6(15) . . ?
C6B C5B C4B 121.1(9) . . ?
C6B C5B C20B 109.0(8) . . ?
C20B C5B C4B 112.7(15) . . ?
C1B C6B C7B 116.5(13) . . ?
C5B C6B C1B 120.4(9) . . ?
C5B C6B C7B 108.0(7) . . ?
C6B C7B C8B 125.1(12) . . ?
C21B C7B C6B 107.2(7) . . ?
C21B C7B C8B 118.7(12) . . ?
C7B C8B C24B 119.6(10) . . ?
C9B C8B C7B 117.1(9) . . ?
C9B C8B C24B 119.3(9) . . ?
C8B C9B C10B 115.2(10) . . ?
C27B C9B C8B 120.1(10) . . ?
C27B C9B C10B 114.0(11) . . ?
C1B C10B C9B 124.4(11) . . ?
C11B C10B C1B 107.8(8) . . ?
C11B C10B C9B 119.7(13) . . ?
C10B C11B C12B 108.4(8) . . ?
C10B C11B C29B 121.1(12) . . ?
C12B C11B C29B 124.3(11) . . ?
C2B C12B C11B 108.0(7) . . ?
C2B C12B C13B 128.3(13) . . ?
C11B C12B C13B 117.7(12) . . ?
C14B C13B C12B 115.2(10) . . ?
C31B C13B C12B 118.8(11) . . ?
C31B C13B C14B 120.9(11) . . ?
C13B C14B C15B 116.3(10) . . ?
C34B C14B C13B 120.7(11) . . ?
C34B C14B C15B 115.9(11) . . ?
C3B C15B C14B 124.2(12) . . ?
C3B C15B C16B 108.0(7) . . ?
C16B C15B C14B 119.2(14) . . ?
C17B C16B C15B 107.7(8) . . ?
C36B C16B C15B 121.5(14) . . ?
C36B C16B C17B 124.3(14) . . ?
C16B C17B C4B 108.1(8) . . ?
C16B C17B C18B 118.3(13) . . ?
C18B C17B C4B 126.9(13) . . ?
C17B C18B C19B 116.4(12) . . ?
C17B C18B C38B 117.8(12) . . ?
C38B C18B C19B 115.9(12) . . ?
C18B C19B C20B 114.5(12) . . ?
C41B C19B C18B 121.6(15) . . ?
C41B C19B C20B 115.3(14) . . ?
C5B C20B C19B 127.9(12) . . ?
C5B C20B C21B 106.6(8) . . ?
C21B C20B C19B 118.9(13) . . ?
C7B C21B C20B 109.0(7) . . ?
C7B C21B C22B 123.9(12) . . ?
C22B C21B C20B 121.3(13) . . ?
C21B C22B C23B 118.1(10) . . ?
C21B C22B C42B 116.7(11) . . ?
C23B C22B C42B 118.6(10) . . ?
C22B C23B C24B 120.2(9) . . ?
C45B C23B C22B 118.0(10) . . ?
C45B C23B C24B 118.2(10) . . ?
C23B C24B C8B 118.9(9) . . ?
C23B C24B C25B 120.1(9) . . ?
C25B C24B C8B 117.1(9) . . ?
C24B C25B C26B 119.4(10) . . ?
C47B C25B C24B 119.6(9) . . ?
C47B C25B C26B 116.8(10) . . ?
C27B C26B C25B 121.5(13) . . ?
C27B C26B C50B 108.5(8) . . ?
C50B C26B C25B 119.1(13) . . ?
C26B C27B C9B 120.8(12) . . ?
C26B C27B C28B 108.9(8) . . ?
C28B C27B C9B 125.6(12) . . ?
C27B C28B C29B 115.7(14) . . ?
C51B C28B C27B 107.6(8) . . ?
C51B C28B C29B 121.4(13) . . ?
C11B C29B C28B 118.9(11) . . ?
C11B C29B C30B 117.8(10) . . ?
C28B C29B C30B 119.7(10) . . ?
C31B C30B C29B 118.1(10) . . ?
C31B C30B C53B 118.8(10) . . ?
C53B C30B C29B 116.2(10) . . ?
C13B C31B C30B 121.6(9) . . ?
C13B C31B C32B 119.2(9) . . ?
C30B C31B C32B 118.3(8) . . ?
C31B C32B C33B 115.6(9) . . ?
C55B C32B C31B 119.5(9) . . ?
C55B C32B C33B 116.3(9) . . ?
C34B C33B C32B 123.8(11) . . ?
C58B C33B C32B 121.1(11) . . ?
C58B C33B C34B 106.3(7) . . ?
C33B C34B C14B 119.1(12) . . ?
C35B C34B C14B 121.2(13) . . ?
C35B C34B C33B 109.5(8) . . ?
C34B C35B C36B 123.9(14) . . ?
C34B C35B C59B 107.1(8) . . ?
C36B C35B C59B 120.2(13) . . ?
C35B C36B C16B 116.6(12) . . ?
C35B C36B C37B 119.5(12) . . ?
C37B C36B C16B 116.4(12) . . ?
C36B C37B C38B 120.8(12) . . ?
C61B C37B C36B 122.1(13) . . ?
C61B C37B C38B 107.9(8) . . ?
C37B C38B C18B 122.1(12) . . ?
C39B C38B C18B 121.8(11) . . ?
C39B C38B C37B 107.1(8) . . ?
C38B C39B C62B 108.7(7) . . ?
C40B C39B C38B 121.1(11) . . ?
C40B C39B C62B 119.9(11) . . ?
C39B C40B C41B 119.3(11) . . ?
C65B C40B C39B 122.2(12) . . ?
C65B C40B C41B 107.5(8) . . ?
C40B C41B C19B 120.1(13) . . ?
C42B C41B C19B 123.9(16) . . ?
C42B C41B C40B 107.8(8) . . ?
C41B C42B C22B 122.8(14) . . ?
C41B C42B C43B 108.1(8) . . ?
C43B C42B C22B 119.5(11) . . ?
C42B C43B C44B 121.8(11) . . ?
C65B C43B C42B 107.7(8) . . ?
C65B C43B C44B 121.2(11) . . ?
C43B C44B C45B 121.3(11) . . ?
C67B C44B C43B 120.8(11) . . ?
C67B C44B C45B 107.6(7) . . ?
C44B C45B C23B 119.6(11) . . ?
C46B C45B C23B 120.5(12) . . ?
C46B C45B C44B 108.5(8) . . ?
C45B C46B C47B 124.8(12) . . ?
C45B C46B C68B 108.5(8) . . ?
C68B C46B C47B 119.0(13) . . ?
C25B C47B C46B 116.3(11) . . ?
C48B C47B C25B 119.3(12) . . ?
C48B C47B C46B 117.8(12) . . ?
C49B C48B C47B 121.8(13) . . ?
C49B C48B C70B 108.3(8) . . ?
C70B C48B C47B 119.1(15) . . ?
C48B C49B C72B 107.7(8) . . ?
C50B C49B C48B 119.9(16) . . ?
C50B C49B C72B 119.6(9) . . ?
C49B C50B C26B 122.8(16) . . ?
C49B C50B C51B 119.5(9) . . ?
C51B C50B C26B 106.8(8) . . ?
C28B C51B C50B 108.1(8) . . ?
C28B C51B C52B 118.8(14) . . ?
C52B C51B C50B 121.4(10) . . ?
C51B C52B C53B 123.7(14) . . ?
C51B C52B C73B 118.7(9) . . ?
C53B C52B C73B 107.1(7) . . ?
C52B C53B C30B 119.8(12) . . ?
C54B C53B C30B 122.0(11) . . ?
C54B C53B C52B 108.1(7) . . ?
C53B C54B C55B 120.4(11) . . ?
C53B C54B C74B 108.4(8) . . ?
C74B C54B C55B 122.3(12) . . ?
C54B C55B C32B 119.3(10) . . ?
C54B C55B C56B 116.7(10) . . ?
C56B C55B C32B 119.5(10) . . ?
C57B C56B C55B 120.2(10) . . ?
C57B C56B C76B 106.9(7) . . ?
C76B C56B C55B 119.2(12) . . ?
C58B C57B C56B 121.2(10) . . ?
C78B C57B C56B 108.6(7) . . ?
C78B C57B C58B 121.9(9) . . ?
C33B C58B C57B 120.6(10) . . ?
C33B C58B C59B 109.5(8) . . ?
C57B C58B C59B 118.8(10) . . ?
C35B C59B C60B 121.4(14) . . ?
C58B C59B C35B 107.0(8) . . ?
C58B C59B C60B 120.8(12) . . ?
C61B C60B C59B 115.9(12) . . ?
C79B C60B C59B 119.5(12) . . ?
C79B C60B C61B 118.8(11) . . ?
C37B C61B C60B 120.0(14) . . ?
C62B C61B C37B 108.4(8) . . ?
C62B C61B C60B 120.7(14) . . ?
C39B C62B C63B 120.6(11) . . ?
C61B C62B C39B 107.7(8) . . ?
C61B C62B C63B 122.3(13) . . ?
C62B C63B C64B 119.0(10) . . ?
C62B C63B C80B 118.0(11) . . ?
C64B C63B C80B 118.7(10) . . ?
C63B C64B C65B 116.0(9) . . ?
C66B C64B C63B 121.9(9) . . ?
C66B C64B C65B 117.8(10) . . ?
C40B C65B C43B 108.4(8) . . ?
C40B C65B C64B 122.0(11) . . ?
C43B C65B C64B 119.9(11) . . ?
C64B C66B C67B 116.8(12) . . ?
C64B C66B C82B 117.0(12) . . ?
C82B C66B C67B 112.5(12) . . ?
C44B C67B C66B 121.6(11) . . ?
C44B C67B C68B 108.0(8) . . ?
C68B C67B C66B 120.9(12) . . ?
C46B C68B C67B 107.3(8) . . ?
C46B C68B C69B 121.1(12) . . ?
C67B C68B C69B 124.3(12) . . ?
C68B C69B C83B 114.7(12) . . ?
C70B C69B C68B 119.5(13) . . ?
C70B C69B C83B 117.7(12) . . ?
C69B C70B C48B 122.1(14) . . ?
C69B C70B C71B 126.0(14) . . ?
C71B C70B C48B 107.1(8) . . ?
C70B C71B C85B 116.7(14) . . ?
C72B C71B C70B 109.1(8) . . ?
C72B C71B C85B 120.1(14) . . ?
C71B C72B C49B 107.4(8) . . ?
C71B C72B C73B 123.5(15) . . ?
C73B C72B C49B 121.1(9) . . ?
C72B C73B C52B 119.3(9) . . ?
C72B C73B C74B 118.7(17) . . ?
C74B C73B C52B 108.4(8) . . ?
C54B C74B C75B 121.5(12) . . ?
C73B C74B C54B 108.0(8) . . ?
C73B C74B C75B 121.3(14) . . ?
C76B C75B C74B 114.5(10) . . ?
C85B C75B C74B 118.0(10) . . ?
C85B C75B C76B 119.5(10) . . ?
C56B C76B C75B 123.7(11) . . ?
C77B C76B C56B 108.0(7) . . ?
C77B C76B C75B 119.6(10) . . ?
C76B C77B C78B 108.3(7) . . ?
C76B C77B C86B 120.8(10) . . ?
C86B C77B C78B 121.2(9) . . ?
C57B C78B C77B 108.0(7) . . ?
C57B C78B C79B 121.6(11) . . ?
C77B C78B C79B 119.5(10) . . ?
C60B C79B C78B 116.2(10) . . ?
C60B C79B C80B 120.9(12) . . ?
C78B C79B C80B 117.0(11) . . ?
C79B C80B C63B 118.4(12) . . ?
C81B C80B C63B 116.0(12) . . ?
C81B C80B C79B 120.8(12) . . ?
C80B C81B C82B 126.0(13) . . ?
C80B C81B C86B 120.4(12) . . ?
C86B C81B C82B 105.9(8) . . ?
C81B C82B C66B 119.9(11) . . ?
C83B C82B C66B 124.7(12) . . ?
C83B C82B C81B 109.2(8) . . ?
C82B C83B C69B 122.2(13) . . ?
C82B C83B C84B 107.8(8) . . ?
C84B C83B C69B 119.1(13) . . ?
C83B C84B C85B 123.0(12) . . ?
C86B C84B C83B 108.1(8) . . ?
C86B C84B C85B 119.6(10) . . ?
C75B C85B C71B 118.0(10) . . ?
C75B C85B C84B 118.8(10) . . ?
C84B C85B C71B 116.4(11) . . ?
C77B C86B C81B 121.0(10) . . ?
C84B C86B C77B 121.6(10) . . ?
C84B C86B C81B 108.9(7) . . ?
Th2 Th1 Th3 58.6(6) . . ?
Th2 Th1 Th4 127.4(9) . . ?
Th2 Th1 Th5 153.4(8) . . ?
Th2 Th1 Th6 114.5(6) . . ?
Th2 Th1 Th7 114.0(6) . . ?
Th3 Th1 Th5 130.5(7) . . ?
Th3 Th1 Th6 131.50(19) . . ?
Th3 Th1 Th7 120.6(3) . . ?
Th4 Th1 Th3 68.8(4) . . ?
Th4 Th1 Th5 68.8(8) . . ?
Th4 Th1 Th6 100.7(3) . . ?
Th4 Th1 Th7 93.1(4) . . ?
Th5 Th1 Th6 39.2(6) . . ?
Th5 Th1 Th7 39.6(6) . . ?
Th6 Th1 Th7 11.6(3) . . ?
Th1 Th2 Th3 92.0(7) . . ?
Th1 Th2 Th4 29.1(6) . . ?
Th1 Th2 Th5 20.0(6) . . ?
Th1 Th2 Th6 57.4(5) . . ?
Th1 Th2 Th7 59.2(5) . . ?
Th3 Th2 Th4 63.0(3) . . ?
Th3 Th2 Th5 101.4(7) . . ?
Th3 Th2 Th6 120.2(3) . . ?
Th3 Th2 Th7 110.2(4) . . ?
Th4 Th2 Th5 42.6(6) . . ?
Th4 Th2 Th6 77.2(3) . . ?
Th4 Th2 Th7 74.1(4) . . ?
Th5 Th2 Th6 37.6(5) . . ?
Th5 Th2 Th7 39.4(5) . . ?
Th6 Th2 Th7 11.0(2) . . ?
Th1 Th3 Th5 29.8(5) . . ?
Th1 Th3 Th6 36.75(16) . . ?
Th2 Th3 Th1 29.4(3) . . ?
Th2 Th3 Th4 64.8(4) . . ?
Th2 Th3 Th5 56.8(6) . . ?
Th2 Th3 Th6 48.2(3) . . ?
Th4 Th3 Th1 35.5(2) . . ?
Th4 Th3 Th5 18.4(4) . . ?
Th4 Th3 Th6 47.2(3) . . ?
Th5 Th3 Th6 28.9(4) . . ?
Th1 Th4 Th2 23.5(4) . . ?
Th1 Th4 Th3 75.7(4) . . ?
Th1 Th4 Th5 87.2(9) . . ?
Th1 Th4 Th6 68.4(3) . . ?
Th1 Th4 Th7 77.5(4) . . ?
Th2 Th4 Th5 108.5(9) . . ?
Th2 Th4 Th6 85.0(3) . . ?
Th2 Th4 Th7 90.9(4) . . ?
Th3 Th4 Th2 52.2(3) . . ?
Th3 Th4 Th5 148.8(7) . . ?
Th3 Th4 Th6 119.6(3) . . ?
Th3 Th4 Th7 116.3(3) . . ?
Th5 Th4 Th6 29.3(6) . . ?
Th5 Th4 Th7 33.1(6) . . ?
Th6 Th4 Th7 12.4(3) . . ?
Th1 Th5 Th2 6.6(2) . . ?
Th1 Th5 Th3 19.7(3) . . ?
Th1 Th5 Th6 113.5(10) . . ?
Th1 Th5 Th7 119.2(9) . . ?
Th2 Th5 Th3 21.8(3) . . ?
Th2 Th5 Th6 107.0(8) . . ?
Th2 Th5 Th7 112.7(7) . . ?
Th3 Th5 Th7 117.7(7) . . ?
Th4 Th5 Th1 24.0(4) . . ?
Th4 Th5 Th2 28.9(5) . . ?
Th4 Th5 Th3 12.8(3) . . ?
Th4 Th5 Th6 131.3(10) . . ?
Th4 Th5 Th7 130.1(9) . . ?
Th6 Th5 Th3 118.6(7) . . ?
Th6 Th5 Th7 17.3(4) . . ?
Th1 Th6 Th2 8.09(7) . . ?
Th1 Th6 Th3 11.75(6) . . ?
Th1 Th6 Th4 10.93(7) . . ?
Th2 Th6 Th3 11.58(8) . . ?
Th4 Th6 Th2 17.89(12) . . ?
Th4 Th6 Th3 13.15(7) . . ?
Th5 Th6 Th1 27.3(6) . . ?
Th5 Th6 Th2 35.4(6) . . ?
Th5 Th6 Th3 32.5(5) . . ?
Th5 Th6 Th4 19.4(5) . . ?
Th7 Th6 Th1 127.5(10) . . ?
Th7 Th6 Th2 127.1(10) . . ?
Th7 Th6 Th3 116.5(10) . . ?
Th7 Th6 Th4 120.1(11) . . ?
Th7 Th6 Th5 120.8(13) . . ?
Th1 Th7 Th2 6.80(7) . . ?
Th1 Th7 Th4 9.46(7) . . ?
Th4 Th7 Th2 14.97(11) . . ?
Th5 Th7 Th1 21.1(4) . . ?
Th5 Th7 Th2 27.9(5) . . ?
Th5 Th7 Th4 16.8(4) . . ?
Th6 Th7 Th1 40.9(9) . . ?
Th6 Th7 Th2 41.9(9) . . ?
Th6 Th7 Th4 47.5(9) . . ?
Th6 Th7 Th5 41.9(11) . . ?
N1P Ni1P N2P 90.10(15) . . ?
N1P Ni1P N4P 89.75(15) . . ?
N3P Ni1P N1P 178.09(15) . . ?
N3P Ni1P N2P 89.93(15) . . ?
N3P Ni1P N4P 90.15(15) . . ?
N4P Ni1P N2P 177.56(16) . . ?
C1P N1P Ni1P 127.5(3) . . ?
C1P N1P C18P 104.4(4) . . ?
C18P N1P Ni1P 128.0(3) . . ?
C3P N2P Ni1P 127.9(3) . . ?
C3P N2P C6P 104.0(4) . . ?
C6P N2P Ni1P 128.1(3) . . ?
C8P N3P Ni1P 127.9(3) . . ?
C11P N3P Ni1P 127.9(3) . . ?
C11P N3P C8P 104.1(3) . . ?
C13P N4P Ni1P 127.8(3) . . ?
C13P N4P C16P 103.9(4) . . ?
C16P N4P Ni1P 128.3(3) . . ?
N1P C1P C20P 111.2(4) . . ?
C2P C1P N1P 125.4(4) . . ?
C2P C1P C20P 123.4(4) . . ?
C1P C2P C3P 124.4(4) . . ?
N2P C3P C2P 124.6(4) . . ?
N2P C3P C4P 111.8(4) . . ?
C2P C3P C4P 123.5(4) . . ?
C3P C4P C23P 124.8(4) . . ?
C5P C4P C3P 106.3(4) . . ?
C5P C4P C23P 128.9(4) . . ?
C4P C5P C6P 105.9(4) . . ?
C4P C5P C25P 129.3(4) . . ?
C6P C5P C25P 124.8(4) . . ?
N2P C6P C5P 112.0(4) . . ?
N2P C6P C7P 124.8(4) . . ?
C7P C6P C5P 123.2(4) . . ?
C8P C7P C6P 124.2(4) . . ?
N3P C8P C9P 111.4(4) . . ?
C7P C8P N3P 125.1(4) . . ?
C7P C8P C9P 123.5(4) . . ?
C8P C9P C27P 124.3(4) . . ?
C10P C9P C8P 106.3(4) . . ?
C10P C9P C27P 129.3(4) . . ?
C9P C10P C11P 107.0(4) . . ?
C9P C10P C29P 128.5(4) . . ?
C11P C10P C29P 124.3(4) . . ?
N3P C11P C10P 111.3(4) . . ?
C12P C11P N3P 124.5(4) . . ?
C12P C11P C10P 124.2(4) . . ?
C13P C12P C11P 124.8(4) . . ?
N4P C13P C14P 111.7(4) . . ?
C12P C13P N4P 124.8(4) . . ?
C12P C13P C14P 123.4(4) . . ?
C13P C14P C31P 124.4(4) . . ?
C15P C14P C13P 106.2(4) . . ?
C15P C14P C31P 129.3(4) . . ?
C14P C15P C16P 106.6(4) . . ?
C14P C15P C33P 128.5(4) . . ?
C16P C15P C33P 124.9(4) . . ?
N4P C16P C15P 111.6(4) . . ?
C17P C16P N4P 124.3(4) . . ?
C17P C16P C15P 124.1(4) . . ?
C18P C17P C16P 124.6(4) . . ?
N1P C18P C19P 111.2(4) . . ?
C17P C18P N1P 124.9(4) . . ?
C17P C18P C19P 123.8(4) . . ?
C18P C19P C35P 125.0(4) . . ?
C20P C19P C18P 106.7(4) . . ?
C20P C19P C35P 128.2(4) . . ?
C1P C20P C21P 123.7(4) . . ?
C19P C20P C1P 106.4(4) . . ?
C19P C20P C21P 129.8(4) . . ?
C20P C21P C22P 112.8(4) . . ?
C4P C23P C24P 113.2(4) . . ?
C5P C25P C26P 113.0(4) . . ?
C9P C27P C28P 112.4(4) . . ?
C10P C29P C30P 112.1(4) . . ?
C14P C31P C32P 113.1(4) . . ?
C15P C33P C34P 113.7(4) . . ?
C19P C35P C36P 113.1(4) . . ?
C12S C7S C8S 112.5(5) . . ?
C9S C8S C7S 121.6(6) . . ?
C8S C9S C10S 121.2(7) . . ?
C11S C10S C9S 121.4(6) . . ?
C10S C11S C12S 114.9(5) . . ?
C7S C12S C11S 128.3(6) . . ?
C2S C1S C6S 118.5(9) . . ?
C3S C2S C1S 122.7(10) . . ?
C2S C3S C4S 118.7(10) . . ?
C5S C4S C3S 119.1(10) . . ?
C4S C5S C6S 121.7(10) . . ?
C1S C6S C5S 119.0(9) . . ?
S1S C13S S2S 175(3) . . ?

_olex2_submission_special_instructions 'No special instructions were received'

# start Validation Reply Form
_vrf_PLAT308_th@c214-c86         
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PROBLEM:  Single Bonded Metal Atom in Structure  (Unusual)        Th1 Check
RESPONSE: This is an endohedral metal atom.
;
_vrf_PLAT088_th@c214-c86         
;
PROBLEM: Poor Data / Parameter Ratio ....................       7.05 Note 
RESPONSE: This is a mainly caused by the disorder the the carbon cage.
;
# end Validation Reply Form
